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

C33H28F2N4O3 — CID 123765604

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

5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (PubChem CID 123765604) has the molecular formula C33H28F2N4O3 and a molecular weight of 566.61 g/mol. Its IUPAC name is 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
• PubChem CID: 123765604
• Molecular Formula: C33H28F2N4O3
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.21
• IUPAC Name: 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide
• SMILES: Cc1cc(C)nc(C2(NC(=O)c3ccc(C)c(-c4ccc5oc(Cc6ccc(F)cc6)c(C(N)=O)c5c4F)c3)CC2)n1
• InChI: InChI=1S/C33H28F2N4O3/c1-17-4-7-21(31(41)39-33(12-13-33)32-37-18(2)14-19(3)38-32)16-24(17)23-10-11-25-27(29(23)35)28(30(36)40)26(42-25)15-20-5-8-22(34)9-6-20/h4-11,14,16H,12-13,15H2,1-3H3,(H2,36,40)(H,39,41)
• InChIKey: BRTFQDYHRLYPJW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide (CID 123765604) is 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is Cc1cc(C)nc(C2(NC(=O)c3ccc(C)c(-c4ccc5oc(Cc6ccc(F)cc6)c(C(N)=O)c5c4F)c3)CC2)n1.

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

The InChIKey is BRTFQDYHRLYPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O3/c1-17-4-7-21(31(41)39-33(12-13-33)32-37-18(2)14-19(3)38-32)16-24(17)23-10-11-25-27(29(23)35)28(30(36)40)26(42-25)15-20-5-8-22(34)9-6-20/h4-11,14,16H,12-13,15H2,1-3H3,(H2,36,40)(H,39,41).

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

5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide has a molecular weight of 566.61 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[[1-(4,6-dimethylpyrimidin-2-yl)cyclopropyl]carbamoyl]-2-methylphenyl]-4-fluoro-2-[(4-fluorophenyl)methyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123765604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).