5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C34H29F3N4O5 — CID 130468917

About 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 130468917) has the molecular formula C34H29F3N4O5 and a molecular weight of 630.62 g/mol. Its IUPAC name is 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 130468917
• Molecular Formula: C34H29F3N4O5
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.21
• IUPAC Name: 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC(OC)(OC)C4)cc(F)c3C)c(F)c12
• InChI: InChI=1S/C34H29F3N4O5/c1-18-23(22-10-11-25-26(28(22)37)27(31(43)38-2)29(46-25)19-6-8-21(35)9-7-19)14-20(15-24(18)36)30(42)41-33(32-39-12-5-13-40-32)16-34(17-33,44-3)45-4/h5-15H,16-17H2,1-4H3,(H,38,43)(H,41,42)
• InChIKey: CQJRMVDIZZLLHU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 130468917) is 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ncccn5)CC(OC)(OC)C4)cc(F)c3C)c(F)c12.

What is the InChIKey of 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is CQJRMVDIZZLLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O5/c1-18-23(22-10-11-25-26(28(22)37)27(31(43)38-2)29(46-25)19-6-8-21(35)9-7-19)14-20(15-24(18)36)30(42)41-33(32-39-12-5-13-40-32)16-34(17-33,44-3)45-4/h5-15H,16-17H2,1-4H3,(H,38,43)(H,41,42).

What are the key properties of 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 630.62 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(3,3-dimethoxy-1-pyrimidin-2-ylcyclobutyl)carbamoyl]-3-fluoro-2-methylphenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 130468917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).