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

C₃₁H₂₈F₄N₂O₃ — CID 159634038

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

5-[3-[(3S)-3-cyclopropylbutanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (PubChem CID 159634038) has the molecular formula C₃₁H₂₈F₄N₂O₃ and a molecular weight of 552.57 g/mol. Its IUPAC name is 5-[3-[(3S)-3-cyclopropylbutanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[(3S)-3-cyclopropylbutanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide
• PubChem CID: 159634038
• Molecular Formula: C₃₁H₂₈F₄N₂O₃
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.20
• IUPAC Name: 5-[3-[(3S)-3-cyclopropylbutanoyl]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)C[C@H](C)C4CC4)c3)cc12
• InChI: InChI=1S/C31H28F4N2O3/c1-17(18-6-7-18)14-26(38)21-5-3-4-20(15-21)23-16-24-27(29(39)36-2)28(19-8-10-22(32)11-9-19)40-30(24)37-25(23)12-13-31(33,34)35/h3-5,8-11,15-18H,6-7,12-14H2,1-2H3,(H,36,39)/t17-/m0/s1
• InChIKey: MPMWAUJMVAQFNZ-KRWDZBQOSA-N
• XLogP: 7.77
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[3-[(3S)-3-cyclopropylbutanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide (CID 159634038) is 5-[3-[(3S)-3-cyclopropylbutanoyl]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-[(3S)-3-cyclopropylbutanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide?

The canonical SMILES for 5-[3-[(3S)-3-cyclopropylbutanoyl]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)C[C@H](C)C4CC4)c3)cc12.

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

The InChIKey is MPMWAUJMVAQFNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H28F4N2O3/c1-17(18-6-7-18)14-26(38)21-5-3-4-20(15-21)23-16-24-27(29(39)36-2)28(19-8-10-22(32)11-9-19)40-30(24)37-25(23)12-13-31(33,34)35/h3-5,8-11,15-18H,6-7,12-14H2,1-2H3,(H,36,39)/t17-/m0/s1.

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

5-[3-[(3S)-3-cyclopropylbutanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 7.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3S)-3-cyclopropylbutanoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(3,3,3-trifluoropropyl)furo[2,3-b]pyridine-3-carboxamide is sourced from PubChem (CID 159634038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159634038 — identifiers, structure, computed properties (public domain)

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