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

C31H30F7N3O4 — CID 161200005

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

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroethanol (PubChem CID 161200005) has the molecular formula C31H30F7N3O4 and a molecular weight of 641.58 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;2,2,2-trifluoroethanol.

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;2,2,2-trifluoroethanol
• PubChem CID: 161200005
• Molecular Formula: C31H30F7N3O4
• Molecular Weight: 641.58 g/mol
• Exact Mass: 641.21
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroethanol
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.OCC(F)(F)F
• InChI: InChI=1S/C29H27F4N3O3.C2H3F3O/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;3-2(4,5)1-6/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37);6H,1H2
• InChIKey: UUVSOWIMYJZOCG-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 104.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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;2,2,2-trifluoroethanol?

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;2,2,2-trifluoroethanol (CID 161200005) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroethanol.

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;2,2,2-trifluoroethanol?

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;2,2,2-trifluoroethanol is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.OCC(F)(F)F.

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;2,2,2-trifluoroethanol?

The InChIKey is UUVSOWIMYJZOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O3.C2H3F3O/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;3-2(4,5)1-6/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37);6H,1H2.

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;2,2,2-trifluoroethanol?

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;2,2,2-trifluoroethanol has a molecular weight of 641.58 g/mol, XLogP of 7.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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;2,2,2-trifluoroethanol is sourced from PubChem (CID 161200005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).