5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

C29H27F4N3O3 — CID 118524955

About 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 118524955) has the molecular formula C29H27F4N3O3 and a molecular weight of 541.55 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 118524955
• Molecular Formula: C29H27F4N3O3
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.20
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12
• InChI: InChI=1S/C29H27F4N3O3/c1-28(2,3)36-25(37)18-7-5-6-17(14-18)20-15-21-23(26(38)34-4)24(16-8-10-19(30)11-9-16)39-27(21)35-22(20)12-13-29(31,32)33/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37)
• InChIKey: NKXQHXVIUXDDBD-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 118524955) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.

What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The InChIKey is NKXQHXVIUXDDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O3/c1-28(2,3)36-25(37)18-7-5-6-17(14-18)20-15-21-23(26(38)34-4)24(16-8-10-19(30)11-9-16)39-27(21)35-22(20)12-13-29(31,32)33/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37).

What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 6.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 118524955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).