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

C38H31FN4O4 — CID 90816257

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

2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide (PubChem CID 90816257) has the molecular formula C38H31FN4O4 and a molecular weight of 626.69 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 90816257
• Molecular Formula: C38H31FN4O4
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.23
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1cc(OCc2ccncc2)c(C(=O)NC2(c3ccccn3)CC2)cc1-c1ccc2oc(Cc3ccc(F)cc3)c(C(N)=O)c2c1
• InChI: InChI=1S/C38H31FN4O4/c1-23-18-32(46-22-25-11-16-41-17-12-25)30(37(45)43-38(13-14-38)34-4-2-3-15-42-34)21-28(23)26-7-10-31-29(20-26)35(36(40)44)33(47-31)19-24-5-8-27(39)9-6-24/h2-12,15-18,20-21H,13-14,19,22H2,1H3,(H2,40,44)(H,43,45)
• InChIKey: GBVJKMPLAVWFLE-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 120.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide (CID 90816257) is 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide is Cc1cc(OCc2ccncc2)c(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-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide?

The InChIKey is GBVJKMPLAVWFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FN4O4/c1-23-18-32(46-22-25-11-16-41-17-12-25)30(37(45)43-38(13-14-38)34-4-2-3-15-42-34)21-28(23)26-7-10-31-29(20-26)35(36(40)44)33(47-31)19-24-5-8-27(39)9-6-24/h2-12,15-18,20-21H,13-14,19,22H2,1H3,(H2,40,44)(H,43,45).

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

2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 626.69 g/mol, XLogP of 7.03, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-5-[2-methyl-5-[(1-pyridin-2-ylcyclopropyl)carbamoyl]-4-(pyridin-4-ylmethoxy)phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90816257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).