5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C35H32FN3O4 — CID 58472494

About 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472494) has the molecular formula C35H32FN3O4 and a molecular weight of 577.66 g/mol. Its IUPAC name is 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 58472494
• Molecular Formula: C35H32FN3O4
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.24
• IUPAC Name: 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5nc(C)cc(C)n5)CC4)c(OC)cc3C)cc12
• InChI: InChI=1S/C35H32FN3O4/c1-19-14-30(42-5)26(28(40)18-35(12-13-35)34-38-20(2)15-21(3)39-34)17-25(19)23-8-11-29-27(16-23)31(33(41)37-4)32(43-29)22-6-9-24(36)10-7-22/h6-11,14-17H,12-13,18H2,1-5H3,(H,37,41)
• InChIKey: RZAJTTIFOFANPN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 94.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472494) is 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5nc(C)cc(C)n5)CC4)c(OC)cc3C)cc12.

What is the InChIKey of 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is RZAJTTIFOFANPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN3O4/c1-19-14-30(42-5)26(28(40)18-35(12-13-35)34-38-20(2)15-21(3)39-34)17-25(19)23-8-11-29-27(16-23)31(33(41)37-4)32(43-29)22-6-9-24(36)10-7-22/h6-11,14-17H,12-13,18H2,1-5H3,(H,37,41).

What are the key properties of 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 577.66 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[2-[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]acetyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).