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

C36H35F4N3O4 — CID 157390613

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

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;3-methylphenol (PubChem CID 157390613) has the molecular formula C36H35F4N3O4 and a molecular weight of 649.69 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;3-methylphenol.

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;3-methylphenol
• PubChem CID: 157390613
• Molecular Formula: C36H35F4N3O4
• Molecular Weight: 649.69 g/mol
• Exact Mass: 649.26
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;3-methylphenol
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.Cc1cccc(O)c1
• InChI: InChI=1S/C29H27F4N3O3.C7H8O/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;1-6-3-2-4-7(8)5-6/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37);2-5,8H,1H3
• InChIKey: BLYOPJFRZNTYEQ-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 104.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.69
LogP ≤ 5	8.38
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;3-methylphenol?

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;3-methylphenol (CID 157390613) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;3-methylphenol.

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;3-methylphenol?

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;3-methylphenol is CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(CCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc12.Cc1cccc(O)c1.

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;3-methylphenol?

The InChIKey is BLYOPJFRZNTYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F4N3O3.C7H8O/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;1-6-3-2-4-7(8)5-6/h5-11,14-15H,12-13H2,1-4H3,(H,34,38)(H,36,37);2-5,8H,1H3.

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;3-methylphenol?

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide;3-methylphenol has a molecular weight of 649.69 g/mol, XLogP of 8.38, 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;3-methylphenol is sourced from PubChem (CID 157390613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).