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

C30H27F3N4O2 — CID 162687222

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

N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (PubChem CID 162687222) has the molecular formula C30H27F3N4O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• PubChem CID: 162687222
• Molecular Formula: C30H27F3N4O2
• Molecular Weight: 532.57 g/mol
• Exact Mass: 532.21
• IUPAC Name: N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• SMILES: CC1CN(C)C(=O)c2c1[nH]c(-c1ccnc(NC(=O)C(CC(F)F)c3ccc(F)cc3)c1)c2-c1ccccc1
• InChI: InChI=1S/C30H27F3N4O2/c1-17-16-37(2)30(39)26-25(19-6-4-3-5-7-19)28(36-27(17)26)20-12-13-34-24(14-20)35-29(38)22(15-23(32)33)18-8-10-21(31)11-9-18/h3-14,17,22-23,36H,15-16H2,1-2H3,(H,34,35,38)
• InChIKey: SFEXHRDDQCDUFA-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.57
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (CID 162687222) is N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide.

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

The canonical SMILES for N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is CC1CN(C)C(=O)c2c1[nH]c(-c1ccnc(NC(=O)C(CC(F)F)c3ccc(F)cc3)c1)c2-c1ccccc1.

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

The InChIKey is SFEXHRDDQCDUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O2/c1-17-16-37(2)30(39)26-25(19-6-4-3-5-7-19)28(36-27(17)26)20-12-13-34-24(14-20)35-29(38)22(15-23(32)33)18-8-10-21(31)11-9-18/h3-14,17,22-23,36H,15-16H2,1-2H3,(H,34,35,38).

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

N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide has a molecular weight of 532.57 g/mol, XLogP of 6.45, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(5,7-dimethyl-4-oxo-3-phenyl-6,7-dihydro-1H-pyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is sourced from PubChem (CID 162687222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).