5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid

C55H48F5N7O9 — CID 157477794

About 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid

5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid (PubChem CID 157477794) has the molecular formula C55H48F5N7O9 and a molecular weight of 1046.02 g/mol. Its IUPAC name is 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid
• PubChem CID: 157477794
• Molecular Formula: C55H48F5N7O9
• Molecular Weight: 1046.02 g/mol
• Exact Mass: 1045.34
• IUPAC Name: 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid
• SMILES: CCNc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)O)c1.CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(OC)c(C(=O)CC(C)(C)C#N)c3)cc12
• InChI: InChI=1S/C30H26F4N4O4.C25H22FN3O5/c1-29(2,14-35)13-22(39)20-11-17(7-10-23(20)41-4)19-12-21-24(27(40)36-3)25(16-5-8-18(31)9-6-16)42-28(21)38-26(19)37-15-30(32,33)34;1-4-28-22-16(14-7-10-19(33-3)17(11-14)25(31)32)12-18-20(23(30)27-2)21(34-24(18)29-22)13-5-8-15(26)9-6-13/h5-12H,13,15H2,1-4H3,(H,36,40)(H,37,38);5-12H,4H2,1-3H3,(H,27,30)(H,28,29)(H,31,32)
• InChIKey: BVUKRZDEKGKCIL-UHFFFAOYSA-N
• XLogP: 11.56
• TPSA: 230.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.02
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?

The IUPAC name of 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid (CID 157477794) is 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid.

What is the SMILES notation for 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?

The canonical SMILES for 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid is CCNc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)O)c1.CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3ccc(OC)c(C(=O)CC(C)(C)C#N)c3)cc12.

What is the InChIKey of 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?

The InChIKey is BVUKRZDEKGKCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F4N4O4.C25H22FN3O5/c1-29(2,14-35)13-22(39)20-11-17(7-10-23(20)41-4)19-12-21-24(27(40)36-3)25(16-5-8-18(31)9-6-16)42-28(21)38-26(19)37-15-30(32,33)34;1-4-28-22-16(14-7-10-19(33-3)17(11-14)25(31)32)12-18-20(23(30)27-2)21(34-24(18)29-22)13-5-8-15(26)9-6-13/h5-12H,13,15H2,1-4H3,(H,36,40)(H,37,38);5-12H,4H2,1-3H3,(H,27,30)(H,28,29)(H,31,32).

What are the key properties of 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid?

5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid has a molecular weight of 1046.02 g/mol, XLogP of 11.56, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3-cyano-3-methylbutanoyl)-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridine-3-carboxamide;5-[6-(ethylamino)-2-(4-fluorophenyl)-3-(methylcarbamoyl)furo[2,3-b]pyridin-5-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 157477794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).