5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

C30H25F2N5O2S — CID 134405375

About 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide

5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 134405375) has the molecular formula C30H25F2N5O2S and a molecular weight of 557.63 g/mol. Its IUPAC name is 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• PubChem CID: 134405375
• Molecular Formula: C30H25F2N5O2S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.17
• IUPAC Name: 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
• SMILES: [H]/N=C(\c1ccc(F)cc1)n1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)SC)cc/c1=N\[H]
• InChI: InChI=1S/C30H25F2N5O2S/c1-35-30(38)27-23-14-22(19-8-13-26(33)37(16-19)29(34)18-6-11-21(32)12-7-18)24(36(2)40-3)15-25(23)39-28(27)17-4-9-20(31)10-5-17/h4-16,33-34H,1-3H3,(H,35,38)/b33-26+,34-29+
• InChIKey: YAUJMXLHDRKGKX-RZUANFEVSA-N
• XLogP: 6.27
• TPSA: 98.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide (CID 134405375) is 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is [H]/N=C(\c1ccc(F)cc1)n1cc(-c2cc3c(C(=O)NC)c(-c4ccc(F)cc4)oc3cc2N(C)SC)cc/c1=N\[H].

What is the InChIKey of 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

The InChIKey is YAUJMXLHDRKGKX-RZUANFEVSA-N. The full InChI is InChI=1S/C30H25F2N5O2S/c1-35-30(38)27-23-14-22(19-8-13-26(33)37(16-19)29(34)18-6-11-21(32)12-7-18)24(36(2)40-3)15-25(23)39-28(27)17-4-9-20(31)10-5-17/h4-16,33-34H,1-3H3,(H,35,38)/b33-26+,34-29+.

What are the key properties of 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide?

5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 557.63 g/mol, XLogP of 6.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(4-fluorobenzenecarboximidoyl)-6-imino-3-pyridinyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 134405375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).