5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide

C35H32F3N5O6S — CID 155099735

About 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide

5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide (PubChem CID 155099735) has the molecular formula C35H32F3N5O6S and a molecular weight of 707.73 g/mol. Its IUPAC name is 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide
• PubChem CID: 155099735
• Molecular Formula: C35H32F3N5O6S
• Molecular Weight: 707.73 g/mol
• Exact Mass: 707.20
• IUPAC Name: 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide
• SMILES: CCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC(OC(F)F)C2)c1
• InChI: InChI=1S/C35H32F3N5O6S/c1-3-14-50(46,47)43-27-17-28-26(29(32(45)39-2)30(49-28)20-8-10-23(36)11-9-20)16-25(27)21-6-4-7-22(15-21)31(44)42-35(33-40-12-5-13-41-33)18-24(19-35)48-34(37)38/h4-13,15-17,24,34,43H,3,14,18-19H2,1-2H3,(H,39,45)(H,42,44)
• InChIKey: BJHULLWLYGNMIB-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 152.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.73
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide (CID 155099735) is 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide is CCCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC(OC(F)F)C2)c1.

What is the InChIKey of 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide?

The InChIKey is BJHULLWLYGNMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F3N5O6S/c1-3-14-50(46,47)43-27-17-28-26(29(32(45)39-2)30(49-28)20-8-10-23(36)11-9-20)16-25(27)21-6-4-7-22(15-21)31(44)42-35(33-40-12-5-13-41-33)18-24(19-35)48-34(37)38/h4-13,15-17,24,34,43H,3,14,18-19H2,1-2H3,(H,39,45)(H,42,44).

What are the key properties of 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide?

5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide has a molecular weight of 707.73 g/mol, XLogP of 6.23, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-6-(propylsulfonylamino)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 155099735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).