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

C33H29FN4O4 — CID 53468028

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

2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 53468028) has the molecular formula C33H29FN4O4 and a molecular weight of 564.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 53468028
• Molecular Formula: C33H29FN4O4
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.22
• IUPAC Name: 2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)cn5)CC4)c(OC)cc3C)cc12
• InChI: InChI=1S/C33H29FN4O4/c1-18-16-36-32(37-17-18)33(11-12-33)38-30(39)25-15-23(19(2)13-27(25)41-4)21-7-10-26-24(14-21)28(31(40)35-3)29(42-26)20-5-8-22(34)9-6-20/h5-10,13-17H,11-12H2,1-4H3,(H,35,40)(H,38,39)
• InChIKey: WNHYVTSFQNCJHL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• 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	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide (CID 53468028) is 2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncc(C)cn5)CC4)c(OC)cc3C)cc12.

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

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

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

2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 564.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-5-[4-methoxy-2-methyl-5-[[1-(5-methylpyrimidin-2-yl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 53468028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).