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

C30H25F4N5O3 — CID 118390552

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

5-[3-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390552) has the molecular formula C30H25F4N5O3 and a molecular weight of 579.55 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclobutyl)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-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390552
• Molecular Formula: C30H25F4N5O3
• Molecular Weight: 579.55 g/mol
• Exact Mass: 579.19
• IUPAC Name: 5-[3-[(1-cyanocyclobutyl)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)NC4(C#N)CCC4)c3)cc12
• InChI: InChI=1S/C30H25F4N5O3/c1-16-4-6-17(7-5-16)24-23(27(41)36-2)21-13-19(25(38-28(21)42-24)37-15-30(32,33)34)18-8-9-22(31)20(12-18)26(40)39-29(14-35)10-3-11-29/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,36,41)(H,37,38)(H,39,40)
• InChIKey: PHDBZOJHVHNEES-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyanocyclobutyl)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-[(1-cyanocyclobutyl)carbamoyl]-4-fluorophenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390552) is 5-[3-[(1-cyanocyclobutyl)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-[(1-cyanocyclobutyl)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-[(1-cyanocyclobutyl)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)NC4(C#N)CCC4)c3)cc12.

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

The InChIKey is PHDBZOJHVHNEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F4N5O3/c1-16-4-6-17(7-5-16)24-23(27(41)36-2)21-13-19(25(38-28(21)42-24)37-15-30(32,33)34)18-8-9-22(31)20(12-18)26(40)39-29(14-35)10-3-11-29/h4-9,12-13H,3,10-11,15H2,1-2H3,(H,36,41)(H,37,38)(H,39,40).

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

5-[3-[(1-cyanocyclobutyl)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 579.55 g/mol, XLogP of 6.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyanocyclobutyl)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 118390552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).