2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide

C32H23F5N4O4 — CID 122507779

About 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide (PubChem CID 122507779) has the molecular formula C32H23F5N4O4 and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide
• PubChem CID: 122507779
• Molecular Formula: C32H23F5N4O4
• Molecular Weight: 622.55 g/mol
• Exact Mass: 622.16
• IUPAC Name: 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(OCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(c5ncccn5)CC4)c3)cc12
• InChI: InChI=1S/C32H23F5N4O4/c1-38-29(43)26-22-14-20(24(44-16-32(35,36)37)15-25(22)45-27(26)17-3-6-19(33)7-4-17)18-5-8-23(34)21(13-18)28(42)41-31(9-10-31)30-39-11-2-12-40-30/h2-8,11-15H,9-10,16H2,1H3,(H,38,43)(H,41,42)
• InChIKey: JRZBBRXUSGQMPD-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide (CID 122507779) is 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(OCC(F)(F)F)c(-c3ccc(F)c(C(=O)NC4(c5ncccn5)CC4)c3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide?

The InChIKey is JRZBBRXUSGQMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F5N4O4/c1-38-29(43)26-22-14-20(24(44-16-32(35,36)37)15-25(22)45-27(26)17-3-6-19(33)7-4-17)18-5-8-23(34)21(13-18)28(42)41-31(9-10-31)30-39-11-2-12-40-30/h2-8,11-15H,9-10,16H2,1H3,(H,38,43)(H,41,42).

What are the key properties of 2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-5-[4-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide has a molecular weight of 622.55 g/mol, XLogP of 6.55, 8 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-fluoro-3-[(1-pyrimidin-2-ylcyclopropyl)carbamoyl]phenyl]-N-methyl-6-(2,2,2-trifluoroethoxy)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 122507779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).