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

C31H24F2N4O3 — CID 87409425

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

N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 87409425) has the molecular formula C31H24F2N4O3 and a molecular weight of 538.55 g/mol. Its IUPAC name is N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 87409425
• Molecular Formula: C31H24F2N4O3
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.18
• IUPAC Name: N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1ccc(C(=O)NC2(c3ncccn3)CC2)cc1-c1ccc2oc(-c3ccc(F)cc3)c(C(=O)N(C)F)c2c1
• InChI: InChI=1S/C31H24F2N4O3/c1-18-4-5-21(28(38)36-31(12-13-31)30-34-14-3-15-35-30)17-23(18)20-8-11-25-24(16-20)26(29(39)37(2)33)27(40-25)19-6-9-22(32)10-7-19/h3-11,14-17H,12-13H2,1-2H3,(H,36,38)
• InChIKey: UXTQOVDQOGNXMG-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 88.33 Ų
• H-Bond Donors: 1
• 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	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide (CID 87409425) is N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is Cc1ccc(C(=O)NC2(c3ncccn3)CC2)cc1-c1ccc2oc(-c3ccc(F)cc3)c(C(=O)N(C)F)c2c1.

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

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

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

N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 538.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87409425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).