5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

C30H27F3N4O4 — CID 85469973

About 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide

5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (PubChem CID 85469973) has the molecular formula C30H27F3N4O4 and a molecular weight of 564.56 g/mol. Its IUPAC name is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• PubChem CID: 85469973
• Molecular Formula: C30H27F3N4O4
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.20
• IUPAC Name: 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)F)c(-c3ccc(OC)c(C(=O)NC45CC(C4)C5)c3)cc12
• InChI: InChI=1S/C30H27F3N4O4/c1-34-28(39)24-21-10-19(17-5-8-22(40-2)20(9-17)27(38)37-30-11-15(12-30)13-30)26(35-14-23(32)33)36-29(21)41-25(24)16-3-6-18(31)7-4-16/h3-10,15,23H,11-14H2,1-2H3,(H,34,39)(H,35,36)(H,37,38)
• InChIKey: DGTPGBXQOJXGJT-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 105.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide (CID 85469973) is 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)F)c(-c3ccc(OC)c(C(=O)NC45CC(C4)C5)c3)cc12.

What is the InChIKey of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

The InChIKey is DGTPGBXQOJXGJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N4O4/c1-34-28(39)24-21-10-19(17-5-8-22(40-2)20(9-17)27(38)37-30-11-15(12-30)13-30)26(35-14-23(32)33)36-29(21)41-25(24)16-3-6-18(31)7-4-16/h3-10,15,23H,11-14H2,1-2H3,(H,34,39)(H,35,36)(H,37,38).

What are the key properties of 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide?

5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide has a molecular weight of 564.56 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(1-bicyclo[1.1.1]pentanylcarbamoyl)-4-methoxyphenyl]-6-(2,2-difluoroethylamino)-2-(4-fluorophenyl)-N-methylfuro[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 85469973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).