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

C31H25FN4O3 — CID 59505155

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59505155) has the molecular formula C31H25FN4O3 and a molecular weight of 520.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 59505155
• Molecular Formula: C31H25FN4O3
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.19
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5cccnn5)CC4)ccc3C)cc12
• InChI: InChI=1S/C31H25FN4O3/c1-18-5-6-21(29(37)35-31(13-14-31)26-4-3-15-34-36-26)17-23(18)20-9-12-25-24(16-20)27(30(38)33-2)28(39-25)19-7-10-22(32)11-8-19/h3-12,15-17H,13-14H2,1-2H3,(H,33,38)(H,35,37)
• InChIKey: HHNBYJWXNPAVTF-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 59505155) is 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5cccnn5)CC4)ccc3C)cc12.

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

The InChIKey is HHNBYJWXNPAVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN4O3/c1-18-5-6-21(29(37)35-31(13-14-31)26-4-3-15-34-36-26)17-23(18)20-9-12-25-24(16-20)27(30(38)33-2)28(39-25)19-7-10-22(32)11-8-19/h3-12,15-17H,13-14H2,1-2H3,(H,33,38)(H,35,37).

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

2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 520.56 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59505155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).