5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C27H25ClFN3O5S — CID 90332477

About 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 90332477) has the molecular formula C27H25ClFN3O5S and a molecular weight of 558.03 g/mol. Its IUPAC name is 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 90332477
• Molecular Formula: C27H25ClFN3O5S
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.12
• IUPAC Name: 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(C2(CO)CC2)c(Cl)n1
• InChI: InChI=1S/C27H25ClFN3O5S/c1-3-38(35,36)32-21-13-22-18(23(26(34)30-2)24(37-22)15-4-6-16(29)7-5-15)12-17(21)20-9-8-19(25(28)31-20)27(14-33)10-11-27/h4-9,12-13,32-33H,3,10-11,14H2,1-2H3,(H,30,34)
• InChIKey: NWARPDNMLHSBSJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 121.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.03
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 90332477) is 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CCS(=O)(=O)Nc1cc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1ccc(C2(CO)CC2)c(Cl)n1.

What is the InChIKey of 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is NWARPDNMLHSBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O5S/c1-3-38(35,36)32-21-13-22-18(23(26(34)30-2)24(37-22)15-4-6-16(29)7-5-15)12-17(21)20-9-8-19(25(28)31-20)27(14-33)10-11-27/h4-9,12-13,32-33H,3,10-11,14H2,1-2H3,(H,30,34).

What are the key properties of 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 558.03 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-chloro-5-[1-(hydroxymethyl)cyclopropyl]-2-pyridinyl]-6-(ethylsulfonylamino)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 90332477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).