[(3S)-1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazol-4-yl]carbonylpyrrolidin-3-yl]-diethyl-azanium

Systemtic Name: [(3S)-1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazol-4-yl]carbonylpyrrolidin-3-yl]-diethyl-azanium Openeye Name: [(3S)-1-[1-[4-(benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazole-4-carbonyl]pyrrolidin-3-yl]-diethyl-ammonium CAS Name: [(3S)-1-[[1-[4-(2-benzofuranyl)-2-pyrimidinyl]-5-cyclopropyl-4-pyrazolyl]-oxomethyl]-3-pyrrolidinyl]-diethylammonium IUPAC Name: [(3S)-1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropylpyrazole-4-carbonyl]pyrrolidin-3-yl]-diethylazanium Traditional Name: [(3S)-1-[1-[4-(benzofuran-2-yl)pyrimidin-2-yl]-5-cyclopropyl-pyrazole-4-carbonyl]pyrrolidin-3-yl]-diethyl-ammonium Formula: C27H31N6O2+ MolecularWeight: 471.57404

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC[NH+](CC)C1CCN(C1)C(=O)C2=C(N(N=C2)C3=NC=CC(=N3)C4=CC5=CC=CC=C5O4)C6CC6

Isomeric SMILES

CC[NH+](CC)[C@H]1CCN(C1)C(=O)C2=C(N(N=C2)C3=NC=CC(=N3)C4=CC5=CC=CC=C5O4)C6CC6

InChI

InChI=1S/C27H30N6O2/c1-3-31(4-2)20-12-14-32(17-20)26(34)21-16-29-33(25(21)18-9-10-18)27-28-13-11-22(30-27)24-15-19-7-5-6-8-23(19)35-24/h5-8,11,13,15-16,18,20H,3-4,9-10,12,14,17H2,1-2H3/p+1/t20-/m0/s1