6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C31H28F4N4O4 — CID 118396870

About 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 118396870) has the molecular formula C31H28F4N4O4 and a molecular weight of 596.58 g/mol. Its IUPAC name is 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 118396870
• Molecular Formula: C31H28F4N4O4
• Molecular Weight: 596.58 g/mol
• Exact Mass: 596.20
• IUPAC Name: 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCN(C#N)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC(CF)(CF)CF)c1
• InChI: InChI=1S/C31H28F4N4O4/c1-4-39(17-36)24-13-26-22(27(30(41)37-2)28(43-26)18-5-8-20(35)9-6-18)12-21(24)19-7-10-25(42-3)23(11-19)29(40)38-31(14-32,15-33)16-34/h5-13H,4,14-16H2,1-3H3,(H,37,41)(H,38,40)
• InChIKey: GGXRRIXYFGDHJC-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 107.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.58
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 118396870) is 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCN(C#N)c1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(OC)c(C(=O)NC(CF)(CF)CF)c1.

What is the InChIKey of 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is GGXRRIXYFGDHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N4O4/c1-4-39(17-36)24-13-26-22(27(30(41)37-2)28(43-26)18-5-8-20(35)9-6-18)12-21(24)19-7-10-25(42-3)23(11-19)29(40)38-31(14-32,15-33)16-34/h5-13H,4,14-16H2,1-3H3,(H,37,41)(H,38,40).

What are the key properties of 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 596.58 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[cyano(ethyl)amino]-5-[3-[[1,3-difluoro-2-(fluoromethyl)propan-2-yl]carbamoyl]-4-methoxyphenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118396870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).