5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C31H29F4N5O3 — CID 118390558

About 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390558) has the molecular formula C31H29F4N5O3 and a molecular weight of 595.60 g/mol. Its IUPAC name is 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390558
• Molecular Formula: C31H29F4N5O3
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.22
• IUPAC Name: 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC(C)(C#N)C(C)C)c3)cc12
• InChI: InChI=1S/C31H29F4N5O3/c1-16(2)30(4,14-36)40-27(41)21-12-19(10-11-23(21)32)20-13-22-24(28(42)37-5)25(18-8-6-17(3)7-9-18)43-29(22)39-26(20)38-15-31(33,34)35/h6-13,16H,15H2,1-5H3,(H,37,42)(H,38,39)(H,40,41)
• InChIKey: JLKQRUVWLQRFCE-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390558) is 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(C)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC(C)(C#N)C(C)C)c3)cc12.

What is the InChIKey of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is JLKQRUVWLQRFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O3/c1-16(2)30(4,14-36)40-27(41)21-12-19(10-11-23(21)32)20-13-22-24(28(42)37-5)25(18-8-6-17(3)7-9-18)43-29(22)39-26(20)38-15-31(33,34)35/h6-13,16H,15H2,1-5H3,(H,37,42)(H,38,39)(H,40,41).

What are the key properties of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 595.60 g/mol, XLogP of 6.61, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).