N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide

C27H20ClF3N4O2S — CID 162686965

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

N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (PubChem CID 162686965) has the molecular formula C27H20ClF3N4O2S and a molecular weight of 557.00 g/mol. Its IUPAC name is N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide.

Molecular Properties

• Compound Name: N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• PubChem CID: 162686965
• Molecular Formula: C27H20ClF3N4O2S
• Molecular Weight: 557.00 g/mol
• Exact Mass: 556.09
• IUPAC Name: N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide
• SMILES: Cn1ccc2[nH]c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)c(-c3ccc(Cl)s3)c2c1=O
• InChI: InChI=1S/C27H20ClF3N4O2S/c1-35-11-9-18-23(27(35)37)24(19-6-7-20(28)38-19)25(33-18)15-8-10-32-22(12-15)34-26(36)17(13-21(30)31)14-2-4-16(29)5-3-14/h2-12,17,21,33H,13H2,1H3,(H,32,34,36)
• InChIKey: RYHVMNZCJGRAGW-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.00
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide (CID 162686965) is N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-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-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide?

The canonical SMILES for N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is Cn1ccc2[nH]c(-c3ccnc(NC(=O)C(CC(F)F)c4ccc(F)cc4)c3)c(-c3ccc(Cl)s3)c2c1=O.

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

The InChIKey is RYHVMNZCJGRAGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O2S/c1-35-11-9-18-23(27(35)37)24(19-6-7-20(28)38-19)25(33-18)15-8-10-32-22(12-15)34-26(36)17(13-21(30)31)14-2-4-16(29)5-3-14/h2-12,17,21,33H,13H2,1H3,(H,32,34,36).

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

N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide has a molecular weight of 557.00 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-(5-chlorothiophen-2-yl)-5-methyl-4-oxo-1H-pyrrolo[3,2-c]pyridin-2-yl]-2-pyridinyl]-4,4-difluoro-2-(4-fluorophenyl)butanamide is sourced from PubChem (CID 162686965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).