5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide

C60H52F8N8O9S — CID 144727247

About 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide

5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide (PubChem CID 144727247) has the molecular formula C60H52F8N8O9S and a molecular weight of 1213.17 g/mol. Its IUPAC name is 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 144727247
• Molecular Formula: C60H52F8N8O9S
• Molecular Weight: 1213.17 g/mol
• Exact Mass: 1212.35
• IUPAC Name: 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(CC(F)(F)F)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(C)C=CC4)c3)cc12.CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cc(C(=O)NC45CC(C4)C5)ccc3OC)cc12
• InChI: InChI=1S/C30H26F4N4O5S.C30H26F4N4O4/c1-29(12-5-13-29)37-26(39)19-7-4-6-18(14-19)21-15-22-23(27(40)35-2)24(17-8-10-20(31)11-9-17)43-28(22)36-25(21)38(44(3,41)42)16-30(32,33)34;1-35-27(40)23-21-10-20(19-9-17(5-8-22(19)41-2)26(39)38-29-11-15(12-29)13-29)25(36-14-30(32,33)34)37-28(21)42-24(23)16-3-6-18(31)7-4-16/h4-12,14-15H,13,16H2,1-3H3,(H,35,40)(H,37,39);3-10,15H,11-14H2,1-2H3,(H,35,40)(H,36,37)(H,38,39)
• InChIKey: YDGZLUAFNIEEAP-UHFFFAOYSA-N
• XLogP: 11.36
• TPSA: 227.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.17
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide (CID 144727247) is 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(N(CC(F)(F)F)S(C)(=O)=O)c(-c3cccc(C(=O)NC4(C)C=CC4)c3)cc12.CNC(=O)c1c(-c2ccc(F)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]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is YDGZLUAFNIEEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O5S.C30H26F4N4O4/c1-29(12-5-13-29)37-26(39)19-7-4-6-18(14-19)21-15-22-23(27(40)35-2)24(17-8-10-20(31)11-9-17)43-28(22)36-25(21)38(44(3,41)42)16-30(32,33)34;1-35-27(40)23-21-10-20(19-9-17(5-8-22(19)41-2)26(39)38-29-11-15(12-29)13-29)25(36-14-30(32,33)34)37-28(21)42-24(23)16-3-6-18(31)7-4-16/h4-12,14-15H,13,16H2,1-3H3,(H,35,40)(H,37,39);3-10,15H,11-14H2,1-2H3,(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]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide?

5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 1213.17 g/mol, XLogP of 11.36, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-bicyclo[1.1.1]pentanylcarbamoyl)-2-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;2-(4-fluorophenyl)-N-methyl-5-[3-[(1-methylcyclobut-2-en-1-yl)carbamoyl]phenyl]-6-[methylsulfonyl(2,2,2-trifluoroethyl)amino]furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 144727247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).