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

C32H28F2N4O4 — CID 88915632

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

4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 88915632) has the molecular formula C32H28F2N4O4 and a molecular weight of 570.60 g/mol. Its IUPAC name is 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 88915632
• Molecular Formula: C32H28F2N4O4
• Molecular Weight: 570.60 g/mol
• Exact Mass: 570.21
• IUPAC Name: 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(CONC4(c5ccncn5)CC4)c(OC)cc3C)c(F)c12
• InChI: InChI=1S/C32H28F2N4O4/c1-18-14-25(40-3)20(16-41-38-32(11-12-32)26-10-13-36-17-37-26)15-23(18)22-8-9-24-27(29(22)34)28(31(39)35-2)30(42-24)19-4-6-21(33)7-5-19/h4-10,13-15,17,38H,11-12,16H2,1-3H3,(H,35,39)
• InChIKey: LDHHDMIYGHWUNP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.60
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 88915632) is 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(CONC4(c5ccncn5)CC4)c(OC)cc3C)c(F)c12.

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

The InChIKey is LDHHDMIYGHWUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N4O4/c1-18-14-25(40-3)20(16-41-38-32(11-12-32)26-10-13-36-17-37-26)15-23(18)22-8-9-24-27(29(22)34)28(31(39)35-2)30(42-24)19-4-6-21(33)7-5-19/h4-10,13-15,17,38H,11-12,16H2,1-3H3,(H,35,39).

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

4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 570.60 g/mol, XLogP of 6.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[(1-pyrimidin-4-ylcyclopropyl)amino]oxymethyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 88915632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).