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

C34H29F3N4O5 — CID 130455181

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

5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 130455181) has the molecular formula C34H29F3N4O5 and a molecular weight of 630.62 g/mol. Its IUPAC name is 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 130455181
• Molecular Formula: C34H29F3N4O5
• Molecular Weight: 630.62 g/mol
• Exact Mass: 630.21
• IUPAC Name: 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCOc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC2(c3ncccn3)CC(OC(F)F)C2)c1
• InChI: InChI=1S/C34H29F3N4O5/c1-3-44-26-16-27-25(28(31(43)38-2)29(46-27)19-8-10-22(35)11-9-19)15-24(26)20-6-4-7-21(14-20)30(42)41-34(32-39-12-5-13-40-32)17-23(18-34)45-33(36)37/h4-16,23,33H,3,17-18H2,1-2H3,(H,38,43)(H,41,42)
• InChIKey: VXDICNBTKRHKAX-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.62
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 130455181) is 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCOc1cc2oc(-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]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is VXDICNBTKRHKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N4O5/c1-3-44-26-16-27-25(28(31(43)38-2)29(46-27)19-8-10-22(35)11-9-19)15-24(26)20-6-4-7-21(14-20)30(42)41-34(32-39-12-5-13-40-32)17-23(18-34)45-33(36)37/h4-16,23,33H,3,17-18H2,1-2H3,(H,38,43)(H,41,42).

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

5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 630.62 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]carbamoyl]phenyl]-6-ethoxy-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 130455181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).