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

C31H29F3N4O4 — CID 118682856

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

5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118682856) has the molecular formula C31H29F3N4O4 and a molecular weight of 578.59 g/mol. Its IUPAC name is 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118682856
• Molecular Formula: C31H29F3N4O4
• Molecular Weight: 578.59 g/mol
• Exact Mass: 578.21
• IUPAC Name: 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-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(-c3cc(C(=O)NC45CC(C4)C5)ccc3OC)cc12
• InChI: InChI=1S/C31H29F3N4O4/c1-16-4-6-18(7-5-16)25-24(28(40)35-2)22-11-21(26(37-29(22)42-25)36-15-31(32,33)34)20-10-19(8-9-23(20)41-3)27(39)38-30-12-17(13-30)14-30/h4-11,17H,12-15H2,1-3H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: IDSRNCAIHJHCJU-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 105.49 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	578.59
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide (CID 118682856) is 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide.

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

The canonical SMILES for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-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(-c3cc(C(=O)NC45CC(C4)C5)ccc3OC)cc12.

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

The InChIKey is IDSRNCAIHJHCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O4/c1-16-4-6-18(7-5-16)25-24(28(40)35-2)22-11-21(26(37-29(22)42-25)36-15-31(32,33)34)20-10-19(8-9-23(20)41-3)27(39)38-30-12-17(13-30)14-30/h4-11,17H,12-15H2,1-3H3,(H,35,40)(H,36,37)(H,38,39).

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

5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 578.59 g/mol, XLogP of 6.09, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-N-methyl-2-(4-methylphenyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118682856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).