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

C39H32FN3O4 — CID 90914906

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

2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 90914906) has the molecular formula C39H32FN3O4 and a molecular weight of 625.70 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 90914906
• Molecular Formula: C39H32FN3O4
• Molecular Weight: 625.70 g/mol
• Exact Mass: 625.24
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1c(OCc2ccccc2)cc(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1
• InChI: InChI=1S/C39H32FN3O4/c1-24-30(27-12-15-32-31(20-27)36(37(41)44)34(47-32)19-25-10-13-29(40)14-11-25)21-28(22-33(24)46-23-26-7-3-2-4-8-26)38(45)43-39(16-17-39)35-9-5-6-18-42-35/h2-15,18,20-22H,16-17,19,23H2,1H3,(H2,41,44)(H,43,45)
• InChIKey: QMDZXDZLAZMVPW-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 107.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.70
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 90914906) is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is Cc1c(OCc2ccccc2)cc(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1.

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

The InChIKey is QMDZXDZLAZMVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32FN3O4/c1-24-30(27-12-15-32-31(20-27)36(37(41)44)34(47-32)19-25-10-13-29(40)14-11-25)21-28(22-33(24)46-23-26-7-3-2-4-8-26)38(45)43-39(16-17-39)35-9-5-6-18-42-35/h2-15,18,20-22H,16-17,19,23H2,1H3,(H2,41,44)(H,43,45).

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

2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 625.70 g/mol, XLogP of 7.63, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-3-phenylmethoxy-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90914906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).