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

C31H26F2N4O3 — CID 89286107

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

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide (PubChem CID 89286107) has the molecular formula C31H26F2N4O3 and a molecular weight of 540.57 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide
• PubChem CID: 89286107
• Molecular Formula: C31H26F2N4O3
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.20
• IUPAC Name: 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(CONC4(c5ccncn5)CC4)ccc3C)c(F)c12
• InChI: InChI=1S/C31H26F2N4O3/c1-18-3-4-19(16-39-37-31(12-13-31)25-11-14-35-17-36-25)15-23(18)22-9-10-24-26(28(22)33)27(30(38)34-2)29(40-24)20-5-7-21(32)8-6-20/h3-11,14-15,17,37H,12-13,16H2,1-2H3,(H,34,38)
• InChIKey: ALPIMJDHKQJJCY-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 89.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide (CID 89286107) is 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(CONC4(c5ccncn5)CC4)ccc3C)c(F)c12.

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

The InChIKey is ALPIMJDHKQJJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N4O3/c1-18-3-4-19(16-39-37-31(12-13-31)25-11-14-35-17-36-25)15-23(18)22-9-10-24-26(28(22)33)27(30(38)34-2)29(40-24)20-5-7-21(32)8-6-20/h3-11,14-15,17,37H,12-13,16H2,1-2H3,(H,34,38).

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

4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide has a molecular weight of 540.57 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-(4-fluorophenyl)-N-methyl-5-[2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89286107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).