2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

C31H23F2N3O3 — CID 91473495

About 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide

2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 91473495) has the molecular formula C31H23F2N3O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 91473495
• Molecular Formula: C31H23F2N3O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.17
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: NC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cc(F)cc(C(=O)NC4(c5ccccn5)CC4)c3)cc12
• InChI: InChI=1S/C31H23F2N3O3/c32-22-7-4-18(5-8-22)13-26-28(29(34)37)24-17-19(6-9-25(24)39-26)20-14-21(16-23(33)15-20)30(38)36-31(10-11-31)27-3-1-2-12-35-27/h1-9,12,14-17H,10-11,13H2,(H2,34,37)(H,36,38)
• InChIKey: KCTZAAMBSIGPQZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 91473495) is 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is NC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cc(F)cc(C(=O)NC4(c5ccccn5)CC4)c3)cc12.

What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is KCTZAAMBSIGPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23F2N3O3/c32-22-7-4-18(5-8-22)13-26-28(29(34)37)24-17-19(6-9-25(24)39-26)20-14-21(16-23(33)15-20)30(38)36-31(10-11-31)27-3-1-2-12-35-27/h1-9,12,14-17H,10-11,13H2,(H2,34,37)(H,36,38).

What are the key properties of 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 523.54 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-5-[3-fluoro-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91473495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).