5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

C31H25F5N4O3 — CID 118391936

About 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118391936) has the molecular formula C31H25F5N4O3 and a molecular weight of 596.56 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118391936
• Molecular Formula: C31H25F5N4O3
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.18
• IUPAC Name: 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CCCC4)c3)cc12
• InChI: InChI=1S/C31H25F5N4O3/c1-38-28(42)25-22-15-20(18-6-9-23(33)21(14-18)27(41)40-30(16-37)11-2-3-12-30)24(10-13-31(34,35)36)39-29(22)43-26(25)17-4-7-19(32)8-5-17/h4-9,14-15H,2-3,10-13H2,1H3,(H,38,42)(H,40,41)
• InChIKey: JGYNILKTKRABJA-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118391936) is 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(C#N)CCCC4)c3)cc12.

What is the InChIKey of 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is JGYNILKTKRABJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5N4O3/c1-38-28(42)25-22-15-20(18-6-9-23(33)21(14-18)27(41)40-30(16-37)11-2-3-12-30)24(10-13-31(34,35)36)39-29(22)43-26(25)17-4-7-19(32)8-5-17/h4-9,14-15H,2-3,10-13H2,1H3,(H,38,42)(H,40,41).

What are the key properties of 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 596.56 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyanocyclopentyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118391936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).