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

C29H24F3N5O3 — CID 118390563

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

5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118390563) has the molecular formula C29H24F3N5O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is 5-[3-[(1-cyanocyclopropyl)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-[(1-cyanocyclopropyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118390563
• Molecular Formula: C29H24F3N5O3
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.18
• IUPAC Name: 5-[3-[(1-cyanocyclopropyl)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)NC4(C#N)CC4)c3)cc12
• InChI: InChI=1S/C29H24F3N5O3/c1-16-6-8-17(9-7-16)23-22(26(39)34-2)21-13-20(24(36-27(21)40-23)35-15-29(30,31)32)18-4-3-5-19(12-18)25(38)37-28(14-33)10-11-28/h3-9,12-13H,10-11,15H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)
• InChIKey: WHEOGRWNBDAYAA-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 120.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1-cyanocyclopropyl)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-[(1-cyanocyclopropyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118390563) is 5-[3-[(1-cyanocyclopropyl)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-[(1-cyanocyclopropyl)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-[(1-cyanocyclopropyl)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)NC4(C#N)CC4)c3)cc12.

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

The InChIKey is WHEOGRWNBDAYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O3/c1-16-6-8-17(9-7-16)23-22(26(39)34-2)21-13-20(24(36-27(21)40-23)35-15-29(30,31)32)18-4-3-5-19(12-18)25(38)37-28(14-33)10-11-28/h3-9,12-13H,10-11,15H2,1-2H3,(H,34,39)(H,35,36)(H,37,38).

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

5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 547.54 g/mol, XLogP of 5.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(1-cyanocyclopropyl)carbamoyl]phenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118390563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).