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

C32H26FN3O3 — CID 91512542

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

2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 91512542) has the molecular formula C32H26FN3O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 91512542
• Molecular Formula: C32H26FN3O3
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.20
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1ccc(C(=O)NC2(c3cccnc3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1
• InChI: InChI=1S/C32H26FN3O3/c1-19-4-7-22(31(38)36-32(12-13-32)23-3-2-14-35-18-23)17-25(19)21-8-11-27-26(16-21)29(30(34)37)28(39-27)15-20-5-9-24(33)10-6-20/h2-11,14,16-18H,12-13,15H2,1H3,(H2,34,37)(H,36,38)
• InChIKey: BOMDQYFIVYVWOX-UHFFFAOYSA-N
• XLogP: 6.05
• 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	519.58
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 91512542) is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is Cc1ccc(C(=O)NC2(c3cccnc3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1.

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

The InChIKey is BOMDQYFIVYVWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O3/c1-19-4-7-22(31(38)36-32(12-13-32)23-3-2-14-35-18-23)17-25(19)21-8-11-27-26(16-21)29(30(34)37)28(39-27)15-20-5-9-24(33)10-6-20/h2-11,14,16-18H,12-13,15H2,1H3,(H2,34,37)(H,36,38).

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

2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 519.58 g/mol, XLogP of 6.05, 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-[2-methyl-5-[(1-pyridin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 91512542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).