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

C31H25F5N4O3 — CID 118383907

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

5-[3-[(1-cyano-1-cyclopropylethyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118383907) has the molecular formula C31H25F5N4O3 and a molecular weight of 596.56 g/mol. Its IUPAC name is 5-[3-[(1-cyano-1-cyclopropylethyl)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-cyano-1-cyclopropylethyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118383907
• Molecular Formula: C31H25F5N4O3
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.18
• IUPAC Name: 5-[3-[(1-cyano-1-cyclopropylethyl)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)NC(C)(C#N)C4CC4)c3)cc12
• InChI: InChI=1S/C31H25F5N4O3/c1-30(15-37,18-6-7-18)40-27(41)21-13-17(5-10-23(21)33)20-14-22-25(28(42)38-2)26(16-3-8-19(32)9-4-16)43-29(22)39-24(20)11-12-31(34,35)36/h3-5,8-10,13-14,18H,6-7,11-12H2,1-2H3,(H,38,42)(H,40,41)
• InChIKey: NSYVRIVBWYJXIF-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 108.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyano-1-cyclopropylethyl)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-cyano-1-cyclopropylethyl)carbamoyl]-4-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118383907) is 5-[3-[(1-cyano-1-cyclopropylethyl)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-cyano-1-cyclopropylethyl)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-cyano-1-cyclopropylethyl)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)NC(C)(C#N)C4CC4)c3)cc12.

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

The InChIKey is NSYVRIVBWYJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F5N4O3/c1-30(15-37,18-6-7-18)40-27(41)21-13-17(5-10-23(21)33)20-14-22-25(28(42)38-2)26(16-3-8-19(32)9-4-16)43-29(22)39-24(20)11-12-31(34,35)36/h3-5,8-10,13-14,18H,6-7,11-12H2,1-2H3,(H,38,42)(H,40,41).

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

5-[3-[(1-cyano-1-cyclopropylethyl)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 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyano-1-cyclopropylethyl)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 118383907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).