2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide

C29H25FN6O4S — CID 144548571

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide (PubChem CID 144548571) has the molecular formula C29H25FN6O4S and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide
• PubChem CID: 144548571
• Molecular Formula: C29H25FN6O4S
• Molecular Weight: 572.62 g/mol
• Exact Mass: 572.16
• IUPAC Name: 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(/C(N)=N/c4ccccn4)ccn3)cc12
• InChI: InChI=1S/C29H25FN6O4S/c1-32-29(37)26-21-15-20(22-14-18(11-13-33-22)28(31)35-25-6-4-5-12-34-25)23(36(2)41(3,38)39)16-24(21)40-27(26)17-7-9-19(30)10-8-17/h4-16H,1-3H3,(H,32,37)(H2,31,34,35)
• InChIKey: JSJKECQMEPCPKJ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 143.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.62
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide?

The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide (CID 144548571) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(/C(N)=N/c4ccccn4)ccn3)cc12.

What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide?

The InChIKey is JSJKECQMEPCPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O4S/c1-32-29(37)26-21-15-20(22-14-18(11-13-33-22)28(31)35-25-6-4-5-12-34-25)23(36(2)41(3,38)39)16-24(21)40-27(26)17-7-9-19(30)10-8-17/h4-16H,1-3H3,(H,32,37)(H2,31,34,35).

What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide?

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide has a molecular weight of 572.62 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[4-[(Z)-N'-pyridin-2-ylcarbamimidoyl]-2-pyridinyl]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144548571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).