5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C35H30F2N2O3 — CID 58472802

About 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 58472802) has the molecular formula C35H30F2N2O3 and a molecular weight of 564.63 g/mol. Its IUPAC name is 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 58472802
• Molecular Formula: C35H30F2N2O3
• Molecular Weight: 564.63 g/mol
• Exact Mass: 564.22
• IUPAC Name: 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cccc(C)n5)CC4)c(C)cc3C)c(F)c12
• InChI: InChI=1S/C35H30F2N2O3/c1-19-16-20(2)26(27(40)18-35(14-15-35)29-7-5-6-21(3)39-29)17-25(19)24-12-13-28-30(32(24)37)31(34(41)38-4)33(42-28)22-8-10-23(36)11-9-22/h5-13,16-17H,14-15,18H2,1-4H3,(H,38,41)
• InChIKey: LDUHRMRYKRYFRI-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 72.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.63
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 58472802) is 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)CC4(c5cccc(C)n5)CC4)c(C)cc3C)c(F)c12.

What is the InChIKey of 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is LDUHRMRYKRYFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N2O3/c1-19-16-20(2)26(27(40)18-35(14-15-35)29-7-5-6-21(3)39-29)17-25(19)24-12-13-28-30(32(24)37)31(34(41)38-4)33(42-28)22-8-10-23(36)11-9-22/h5-13,16-17H,14-15,18H2,1-4H3,(H,38,41).

What are the key properties of 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 564.63 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-dimethyl-5-[2-[1-(6-methyl-2-pyridinyl)cyclopropyl]acetyl]phenyl]-4-fluoro-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 58472802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).