5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

C29H24F4N4O3 — CID 85470298

About 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide

5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 85470298) has the molecular formula C29H24F4N4O3 and a molecular weight of 552.53 g/mol. Its IUPAC name is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 85470298
• Molecular Formula: C29H24F4N4O3
• Molecular Weight: 552.53 g/mol
• Exact Mass: 552.18
• IUPAC Name: 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12
• InChI: InChI=1S/C29H24F4N4O3/c1-34-26(39)22-21-10-20(17-3-2-4-18(9-17)25(38)37-28-11-15(12-28)13-28)24(35-14-29(31,32)33)36-27(21)40-23(22)16-5-7-19(30)8-6-16/h2-10,15H,11-14H2,1H3,(H,34,39)(H,35,36)(H,37,38)
• InChIKey: XBBBOYYJAAWGRM-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 96.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.53
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 85470298) is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12.

What is the InChIKey of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is XBBBOYYJAAWGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F4N4O3/c1-34-26(39)22-21-10-20(17-3-2-4-18(9-17)25(38)37-28-11-15(12-28)13-28)24(35-14-29(31,32)33)36-27(21)40-23(22)16-5-7-19(30)8-6-16/h2-10,15H,11-14H2,1H3,(H,34,39)(H,35,36)(H,37,38).

What are the key properties of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide?

5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 552.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 85470298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).