5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

C25H24F2N4O4S — CID 74221613

About 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide

5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 74221613) has the molecular formula C25H24F2N4O4S and a molecular weight of 514.55 g/mol. Its IUPAC name is 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 74221613
• Molecular Formula: C25H24F2N4O4S
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.15
• IUPAC Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
• SMILES: Cc1cccc([C@@H](C)n2c(=O)oc3cc(S(=O)(=O)Nc4cccc(F)n4)c(F)cc32)c1C1CCCN1
• InChI: InChI=1S/C25H24F2N4O4S/c1-14-6-3-7-16(24(14)18-8-5-11-28-18)15(2)31-19-12-17(26)21(13-20(19)35-25(31)32)36(33,34)30-23-10-4-9-22(27)29-23/h3-4,6-7,9-10,12-13,15,18,28H,5,8,11H2,1-2H3,(H,29,30)/t15-,18?/m1/s1
• InChIKey: OGDMWSSAKMJAFR-NNJIEVJOSA-N
• XLogP: 4.41
• TPSA: 106.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 74221613) is 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1cccc([C@@H](C)n2c(=O)oc3cc(S(=O)(=O)Nc4cccc(F)n4)c(F)cc32)c1C1CCCN1.

What is the InChIKey of 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?

The InChIKey is OGDMWSSAKMJAFR-NNJIEVJOSA-N. The full InChI is InChI=1S/C25H24F2N4O4S/c1-14-6-3-7-16(24(14)18-8-5-11-28-18)15(2)31-19-12-17(26)21(13-20(19)35-25(31)32)36(33,34)30-23-10-4-9-22(27)29-23/h3-4,6-7,9-10,12-13,15,18,28H,5,8,11H2,1-2H3,(H,29,30)/t15-,18?/m1/s1.

What are the key properties of 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide?

5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 514.55 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(6-fluoro-2-pyridinyl)-3-[(1R)-1-(3-methyl-2-pyrrolidin-2-ylphenyl)ethyl]-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74221613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).