(2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide

C29H25F3N4O2 — CID 162687125

About (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide

(2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide (PubChem CID 162687125) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide.

Molecular Properties

• Compound Name: (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide
• PubChem CID: 162687125
• Molecular Formula: C29H25F3N4O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.19
• IUPAC Name: (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide
• SMILES: CN1CCc2[nH]c(-c3ccnc(NC(=O)[C@H](CC(F)F)c4ccc(F)cc4)c3)c(-c3ccccc3)c2C1=O
• InChI: InChI=1S/C29H25F3N4O2/c1-36-14-12-22-26(29(36)38)25(18-5-3-2-4-6-18)27(34-22)19-11-13-33-24(15-19)35-28(37)21(16-23(31)32)17-7-9-20(30)10-8-17/h2-11,13,15,21,23,34H,12,14,16H2,1H3,(H,33,35,37)/t21-/m1/s1
• InChIKey: JBJCNSOGCYGMGW-OAQYLSRUSA-N
• XLogP: 5.89
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide?

The IUPAC name of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide (CID 162687125) is (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide.

What is the SMILES notation for (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide?

The canonical SMILES for (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide is CN1CCc2[nH]c(-c3ccnc(NC(=O)[C@H](CC(F)F)c4ccc(F)cc4)c3)c(-c3ccccc3)c2C1=O.

What is the InChIKey of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide?

The InChIKey is JBJCNSOGCYGMGW-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-36-14-12-22-26(29(36)38)25(18-5-3-2-4-6-18)27(34-22)19-11-13-33-24(15-19)35-28(37)21(16-23(31)32)17-7-9-20(30)10-8-17/h2-11,13,15,21,23,34H,12,14,16H2,1H3,(H,33,35,37)/t21-/m1/s1.

What are the key properties of (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide?

(2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide has a molecular weight of 518.54 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4,4-difluoro-2-(4-fluorophenyl)-N-[4-(5-methyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]butanamide is sourced from PubChem (CID 162687125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).