5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C33H29FN4O4 — CID 67382432

About 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 67382432) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 67382432
• Molecular Formula: C33H29FN4O4
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.22
• IUPAC Name: 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ncc(C)cn4)C4CC4)c(OC)cc3C)cc12
• InChI: InChI=1S/C33H29FN4O4/c1-18-16-36-33(37-17-18)38(23-10-11-23)32(40)26-15-24(19(2)13-28(26)41-4)21-7-12-27-25(14-21)29(31(39)35-3)30(42-27)20-5-8-22(34)9-6-20/h5-9,12-17,23H,10-11H2,1-4H3,(H,35,39)
• InChIKey: LYLUPMAJTYBAAS-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 97.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 67382432) is 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)N(c4ncc(C)cn4)C4CC4)c(OC)cc3C)cc12.

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

The InChIKey is LYLUPMAJTYBAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FN4O4/c1-18-16-36-33(37-17-18)38(23-10-11-23)32(40)26-15-24(19(2)13-28(26)41-4)21-7-12-27-25(14-21)29(31(39)35-3)30(42-27)20-5-8-22(34)9-6-20/h5-9,12-17,23H,10-11H2,1-4H3,(H,35,39).

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

5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[cyclopropyl-(5-methylpyrimidin-2-yl)carbamoyl]-4-methoxy-2-methylphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 67382432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).