1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-pyrrolidin-1-yl]-5-chloranyl-pyrimidin-2-yl]piperidine-4-carboxylic acid

Systemtic Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-pyrrolidin-1-yl]-5-chloranyl-pyrimidin-2-yl]piperidine-4-carboxylic acid Openeye Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-pyrrolidin-1-yl]-5-chloro-pyrimidin-2-yl]piperidine-4-carboxylic acid CAS Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methyl-4-pyrazolyl)-2-pyrimidinyl]amino]-2-ethyl-1-pyrrolidinyl]-5-chloro-2-pyrimidinyl]-4-piperidinecarboxylic acid IUPAC Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-5-chloropyrimidin-2-yl]piperidine-4-carboxylic acid Traditional Name: 1-[4-[(2R,4S)-4-[[3,5-bis(trifluoromethyl)benzyl]-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-pyrrolidino]-5-chloro-pyrimidin-2-yl]isonipecotic acid Formula: C33H34ClF6N9O2 MolecularWeight: 738.125579

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Descriptors Computed from Structure

Canonical SMILES:

CCC1CC(CN1C2=NC(=NC=C2Cl)N3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NC=C(C=N5)C6=CN(N=C6)C

Isomeric SMILES

CC[C@@H]1C[C@@H](CN1C2=NC(=NC=C2Cl)N3CCC(CC3)C(=O)O)N(CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F)C5=NC=C(C=N5)C6=CN(N=C6)C

InChI

InChI=1S/C33H34ClF6N9O2/c1-3-25-11-26(18-48(25)28-27(34)15-43-31(45-28)47-6-4-20(5-7-47)29(50)51)49(30-41-12-21(13-42-30)22-14-44-46(2)17-22)16-19-8-23(32(35,36)37)10-24(9-19)33(38,39)40/h8-10,12-15,17,20,25-26H,3-7,11,16,18H2,1-2H3,(H,50,51)/t25-,26+/m1/s1