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

C31H24F2N4O3 — CID 59505156

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

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 59505156) has the molecular formula C31H24F2N4O3 and a molecular weight of 538.55 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 59505156
• Molecular Formula: C31H24F2N4O3
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.18
• IUPAC Name: 4-fluoro-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)c(F)c12
• InChI: InChI=1S/C31H24F2N4O3/c1-17-5-6-19(29(38)36-31(13-14-31)24-4-3-15-35-37-24)16-22(17)21-11-12-23-25(27(21)33)26(30(39)34-2)28(40-23)18-7-9-20(32)10-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,34,39)(H,36,38)
• InChIKey: RAXCPHHBWZROBR-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 97.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 59505156) is 4-fluoro-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 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 4-fluoro-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)c(F)c12.

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

The InChIKey is RAXCPHHBWZROBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O3/c1-17-5-6-19(29(38)36-31(13-14-31)24-4-3-15-35-37-24)16-22(17)21-11-12-23-25(27(21)33)26(30(39)34-2)28(40-23)18-7-9-20(32)10-8-18/h3-12,15-16H,13-14H2,1-2H3,(H,34,39)(H,36,38).

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

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyridazin-3-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 59505156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).