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

C34H28FN3O3 — CID 90935583

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

5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 90935583) has the molecular formula C34H28FN3O3 and a molecular weight of 545.61 g/mol. Its IUPAC name is 5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
• PubChem CID: 90935583
• Molecular Formula: C34H28FN3O3
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.21
• IUPAC Name: 5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
• SMILES: NC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)ccc3C3CC3)cc12
• InChI: InChI=1S/C34H28FN3O3/c35-24-10-4-20(5-11-24)17-29-31(32(36)39)27-18-22(9-13-28(27)41-29)26-19-23(8-12-25(26)21-6-7-21)33(40)38-34(14-15-34)30-3-1-2-16-37-30/h1-5,8-13,16,18-19,21H,6-7,14-15,17H2,(H2,36,39)(H,38,40)
• InChIKey: CTLDUSVPYUMOCU-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 98.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (CID 90935583) is 5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is NC(=O)c1c(Cc2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccccn5)CC4)ccc3C3CC3)cc12.

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

The InChIKey is CTLDUSVPYUMOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28FN3O3/c35-24-10-4-20(5-11-24)17-29-31(32(36)39)27-18-22(9-13-28(27)41-29)26-19-23(8-12-25(26)21-6-7-21)33(40)38-34(14-15-34)30-3-1-2-16-37-30/h1-5,8-13,16,18-19,21H,6-7,14-15,17H2,(H2,36,39)(H,38,40).

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

5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 545.61 g/mol, XLogP of 6.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-cyclopropyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90935583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).