(3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid

C38H39ClN6O4 — CID 175133896

About (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid

(3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid (PubChem CID 175133896) has the molecular formula C38H39ClN6O4 and a molecular weight of 679.22 g/mol. Its IUPAC name is (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid
• PubChem CID: 175133896
• Molecular Formula: C38H39ClN6O4
• Molecular Weight: 679.22 g/mol
• Exact Mass: 678.27
• IUPAC Name: (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(COc2ccc3c(c2C#N)CC[C@H]3N2CC[C@@H](C(=O)O)C2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
• InChI: InChI=1S/C38H39ClN6O4/c1-22-24(21-49-34-13-11-27-26(29(34)18-40)10-12-32(27)45-17-14-23(19-45)38(47)48)6-4-7-25(22)28-8-5-9-30(35(28)39)42-37(46)36-41-31-20-43(2)16-15-33(31)44(36)3/h4-9,11,13,23,32H,10,12,14-17,19-21H2,1-3H3,(H,42,46)(H,47,48)/t23-,32-/m1/s1
• InChIKey: XDNMLZHAVLCBMK-JIYROHSKSA-N
• XLogP: 6.13
• TPSA: 123.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.22
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid (CID 175133896) is (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid is Cc1c(COc2ccc3c(c2C#N)CC[C@H]3N2CC[C@@H](C(=O)O)C2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl.

What is the InChIKey of (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?

The InChIKey is XDNMLZHAVLCBMK-JIYROHSKSA-N. The full InChI is InChI=1S/C38H39ClN6O4/c1-22-24(21-49-34-13-11-27-26(29(34)18-40)10-12-32(27)45-17-14-23(19-45)38(47)48)6-4-7-25(22)28-8-5-9-30(35(28)39)42-37(46)36-41-31-20-43(2)16-15-33(31)44(36)3/h4-9,11,13,23,32H,10,12,14-17,19-21H2,1-3H3,(H,42,46)(H,47,48)/t23-,32-/m1/s1.

What are the key properties of (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid?

(3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid has a molecular weight of 679.22 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1R)-5-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]methoxy]-4-cyano-2,3-dihydro-1H-inden-1-yl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 175133896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).