(3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C36H34FN7O4 — CID 135147898

IUPAC(3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1F
InChIInChI=1S/C36H34FN7O4/c1-20-24(26-8-5-9-27(31(26)37)40-34(45)33-39-29-19-42(2)12-11-30(29)43(33)3)6-4-7-25(20)35-41-28-15-21(14-23(16-38)32(28)48-35)17-44-13-10-22(18-44)36(46)47/h4-9,14-15,22H,10-13,17-19H2,1-3H3,(H,40,45)(H,46,47)/t22-/m0/s1
InChIKeyCGEGIFIMTPIBLG-QFIPXVFZSA-N
MW647.71 g/mol
LogP5.36
Rot. Bonds7

About (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 135147898) has the molecular formula C36H34FN7O4 and a molecular weight of 647.71 g/mol. Its IUPAC name is (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID135147898
Molecular FormulaC36H34FN7O4
Molecular Weight647.71 g/mol
Exact Mass647.27
IUPAC Name(3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1F
InChIInChI=1S/C36H34FN7O4/c1-20-24(26-8-5-9-27(31(26)37)40-34(45)33-39-29-19-42(2)12-11-30(29)43(33)3)6-4-7-25(20)35-41-28-15-21(14-23(16-38)32(28)48-35)17-44-13-10-22(18-44)36(46)47/h4-9,14-15,22H,10-13,17-19H2,1-3H3,(H,40,45)(H,46,47)/t22-/m0/s1
InChIKeyCGEGIFIMTPIBLG-QFIPXVFZSA-N
XLogP5.36
TPSA140.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 135147898) is (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1F.
What is the InChIKey of (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is CGEGIFIMTPIBLG-QFIPXVFZSA-N. The full InChI is InChI=1S/C36H34FN7O4/c1-20-24(26-8-5-9-27(31(26)37)40-34(45)33-39-29-19-42(2)12-11-30(29)43(33)3)6-4-7-25(20)35-41-28-15-21(14-23(16-38)32(28)48-35)17-44-13-10-22(18-44)36(46)47/h4-9,14-15,22H,10-13,17-19H2,1-3H3,(H,40,45)(H,46,47)/t22-/m0/s1.
What are the key properties of (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 647.71 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[[7-cyano-2-[3-[3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]-2-fluorophenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 135147898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).