3-[1-bis(fluoranyl)boranyl-5-[(Z)-[(5Z)-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]pyrrol-2-yl]-N-[2-[2-[2-[2-[4-[(E)-3-[[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]quinazolin-6-yl]amino]-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenoxy]ethanoylamino]ethoxy]ethoxy]ethyl]propanamide

Systemtic Name: 3-[1-bis(fluoranyl)boranyl-5-[(Z)-[(5Z)-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]pyrrol-2-yl]-N-[2-[2-[2-[2-[4-[(E)-3-[[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]quinazolin-6-yl]amino]-3-oxidanylidene-prop-1-enyl]-2-methoxy-phenoxy]ethanoylamino]ethoxy]ethoxy]ethyl]propanamide Openeye Name: N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoro-anilino)quinazolin-6-yl]amino]-3-oxo-prop-1-enyl]-2-methoxy-phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-[(5Z)-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]pyrrol-2-yl]propanamide CAS Name: N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)-6-quinazolinyl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]-1-oxoethyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-[(5Z)-5-(2-pyrrolylidene)-2-pyrrolylidene]methyl]-2-pyrrolyl]propanamide IUPAC Name: N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-[(5Z)-5-pyrrol-2-ylidenepyrrol-2-ylidene]methyl]pyrrol-2-yl]propanamide Traditional Name: N-[2-[2-[2-[[2-[4-[(E)-3-[[4-(3-chloro-4-fluoro-anilino)quinazolin-6-yl]amino]-3-keto-prop-1-enyl]-2-methoxy-phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]-3-[1-difluoroboranyl-5-[(Z)-[(5Z)-5-pyrrol-2-ylidene-3-pyrrolin-2-ylidene]methyl]pyrrol-2-yl]propionamide Formula: C48H46BClF3N9O7 MolecularWeight: 964.19415

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C(=CC=C1C=C2C=CC(=C3C=CC=N3)N2)CCC(=O)NCCOCCOCCNC(=O)COC4=C(C=C(C=C4)C=CC(=O)NC5=CC6=C(C=C5)N=CN=C6NC7=CC(=C(C=C7)F)Cl)OC)(F)F

Isomeric SMILES

B(N1C(=CC=C1/C=C\2/C=C/C(=C/3\C=CC=N3)/N2)CCC(=O)NCCOCCOCCNC(=O)COC4=C(C=C(C=C4)/C=C/C(=O)NC5=CC6=C(C=C5)N=CN=C6NC7=CC(=C(C=C7)F)Cl)OC)(F)F

InChI

InChI=1S/C48H46BClF3N9O7/c1-66-44-25-31(5-16-46(64)60-33-7-13-40-37(27-33)48(58-30-57-40)61-34-6-12-39(51)38(50)28-34)4-15-43(44)69-29-47(65)56-20-22-68-24-23-67-21-19-55-45(63)17-11-35-9-10-36(62(35)49(52)53)26-32-8-14-42(59-32)41-3-2-18-54-41/h2-10,12-16,18,25-28,30,59H,11,17,19-24,29H2,1H3,(H,55,63)(H,56,65)(H,60,64)(H,57,58,61)/b16-5+,32-26-,42-41-