5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide

C25H22F2N4O4S — CID 123570306

About 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide

5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 123570306) has the molecular formula C25H22F2N4O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 123570306
• Molecular Formula: C25H22F2N4O4S
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.13
• IUPAC Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide
• SMILES: CC(c1cccc(C2=CCNCC2)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
• InChI: InChI=1S/C25H22F2N4O4S/c1-15(17-4-2-5-18(12-17)16-8-10-28-11-9-16)31-20-13-19(26)22(14-21(20)35-25(31)32)36(33,34)30-24-7-3-6-23(27)29-24/h2-8,12-15,28H,9-11H2,1H3,(H,29,30)
• InChIKey: WGOPJDDIDXNCJI-UHFFFAOYSA-N
• XLogP: 4.05
• 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	512.54
LogP ≤ 5	4.05
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)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide (CID 123570306) is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide is CC(c1cccc(C2=CCNCC2)c1)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.

What is the InChIKey of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

The InChIKey is WGOPJDDIDXNCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4S/c1-15(17-4-2-5-18(12-17)16-8-10-28-11-9-16)31-20-13-19(26)22(14-21(20)35-25(31)32)36(33,34)30-24-7-3-6-23(27)29-24/h2-8,12-15,28H,9-11H2,1H3,(H,29,30).

What are the key properties of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide?

5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 512.54 g/mol, XLogP of 4.05, 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)-2-oxo-3-[1-[3-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 123570306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).