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

C35H31F3N4O4 — CID 159479822

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

5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 159479822) has the molecular formula C35H31F3N4O4 and a molecular weight of 628.65 g/mol. Its IUPAC name is 5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 159479822
• Molecular Formula: C35H31F3N4O4
• Molecular Weight: 628.65 g/mol
• Exact Mass: 628.23
• IUPAC Name: 5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)CC2(c3ncccn3)CC(OC(F)F)C2)c1
• InChI: InChI=1S/C35H31F3N4O4/c1-3-40-27-16-29-26(30(32(44)39-2)31(46-29)20-8-10-23(36)11-9-20)15-25(27)21-6-4-7-22(14-21)28(43)19-35(33-41-12-5-13-42-33)17-24(18-35)45-34(37)38/h4-16,24,34,40H,3,17-19H2,1-2H3,(H,39,44)
• InChIKey: LWVYRYNJBUTKAL-UHFFFAOYSA-N
• XLogP: 7.40
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.65
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 159479822) is 5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

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

The canonical SMILES for 5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCNc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)CC2(c3ncccn3)CC(OC(F)F)C2)c1.

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

The InChIKey is LWVYRYNJBUTKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N4O4/c1-3-40-27-16-29-26(30(32(44)39-2)31(46-29)20-8-10-23(36)11-9-20)15-25(27)21-6-4-7-22(14-21)28(43)19-35(33-41-12-5-13-42-33)17-24(18-35)45-34(37)38/h4-16,24,34,40H,3,17-19H2,1-2H3,(H,39,44).

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

5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 628.65 g/mol, XLogP of 7.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-[3-(difluoromethoxy)-1-pyrimidin-2-ylcyclobutyl]acetyl]phenyl]-6-(ethylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 159479822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).