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

C31H30F3N5O3 — CID 118390561

About 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]phenyl]-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]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390561) has the molecular formula C31H30F3N5O3 and a molecular weight of 577.61 g/mol. Its IUPAC name is 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]phenyl]-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]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390561
• Molecular Formula: C31H30F3N5O3
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.23
• IUPAC Name: 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]phenyl]-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(-c3cccc(C(=O)NC(C)(C#N)C(C)C)c3)cc12
• InChI: InChI=1S/C31H30F3N5O3/c1-17(2)30(4,15-35)39-27(40)21-8-6-7-20(13-21)22-14-23-24(28(41)36-5)25(19-11-9-18(3)10-12-19)42-29(23)38-26(22)37-16-31(32,33)34/h6-14,17H,16H2,1-5H3,(H,36,41)(H,37,38)(H,39,40)
• InChIKey: TUKGMBNQCSIDEB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	6.47
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]phenyl]-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]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390561) is 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]phenyl]-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]phenyl]-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]phenyl]-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(-c3cccc(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]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is TUKGMBNQCSIDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O3/c1-17(2)30(4,15-35)39-27(40)21-8-6-7-20(13-21)22-14-23-24(28(41)36-5)25(19-11-9-18(3)10-12-19)42-29(23)38-26(22)37-16-31(32,33)34/h6-14,17H,16H2,1-5H3,(H,36,41)(H,37,38)(H,39,40).

What are the key properties of 5-[3-[(2-cyano-3-methylbutan-2-yl)carbamoyl]phenyl]-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]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 577.61 g/mol, XLogP of 6.47, 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]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).