5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid

C24H18F4N4O5 — CID 90402486

About 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid

5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid (PubChem CID 90402486) has the molecular formula C24H18F4N4O5 and a molecular weight of 518.42 g/mol. Its IUPAC name is 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid
• PubChem CID: 90402486
• Molecular Formula: C24H18F4N4O5
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.12
• IUPAC Name: 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)O)c3)cc12
• InChI: InChI=1S/C24H18F4N4O5/c1-29-20(33)17-15-8-14(12-7-16(23(34)35)21(36-2)30-9-12)19(31-10-24(26,27)28)32-22(15)37-18(17)11-3-5-13(25)6-4-11/h3-9H,10H2,1-2H3,(H,29,33)(H,31,32)(H,34,35)
• InChIKey: ACEOJXCPMOZFFD-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 126.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid?

The IUPAC name of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid (CID 90402486) is 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cnc(OC)c(C(=O)O)c3)cc12.

What is the InChIKey of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid?

The InChIKey is ACEOJXCPMOZFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O5/c1-29-20(33)17-15-8-14(12-7-16(23(34)35)21(36-2)30-9-12)19(31-10-24(26,27)28)32-22(15)37-18(17)11-3-5-13(25)6-4-11/h3-9H,10H2,1-2H3,(H,29,33)(H,31,32)(H,34,35).

What are the key properties of 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid?

5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid has a molecular weight of 518.42 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-(2,2,2-trifluoroethylamino)furo[2,3-b]pyridin-5-yl]-2-methoxypyridine-3-carboxylic acid is sourced from PubChem (CID 90402486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).