3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile

C30H25FN6O2S — CID 155052649

About 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile

3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile (PubChem CID 155052649) has the molecular formula C30H25FN6O2S and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile
• PubChem CID: 155052649
• Molecular Formula: C30H25FN6O2S
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.17
• IUPAC Name: 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile
• SMILES: CCN(c1cccc(C#N)c1)c1c(-c2ccn(C)n2)[nH]c(=O)c(Sc2ccc(-c3ccnc(F)c3C)cc2)c1O
• InChI: InChI=1S/C30H25FN6O2S/c1-4-37(21-7-5-6-19(16-21)17-32)26-25(24-13-15-36(3)35-24)34-30(39)28(27(26)38)40-22-10-8-20(9-11-22)23-12-14-33-29(31)18(23)2/h5-16H,4H2,1-3H3,(H2,34,38,39)
• InChIKey: DBBAXVZRKPDIRM-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 110.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile?

The IUPAC name of 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile (CID 155052649) is 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile.

What is the SMILES notation for 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile?

The canonical SMILES for 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile is CCN(c1cccc(C#N)c1)c1c(-c2ccn(C)n2)[nH]c(=O)c(Sc2ccc(-c3ccnc(F)c3C)cc2)c1O.

What is the InChIKey of 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile?

The InChIKey is DBBAXVZRKPDIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2S/c1-4-37(21-7-5-6-19(16-21)17-32)26-25(24-13-15-36(3)35-24)34-30(39)28(27(26)38)40-22-10-8-20(9-11-22)23-12-14-33-29(31)18(23)2/h5-16H,4H2,1-3H3,(H2,34,38,39).

What are the key properties of 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile?

3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile has a molecular weight of 552.64 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-[5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfanyl-4-hydroxy-2-(1-methylpyrazol-3-yl)-6-oxo-1H-pyridin-3-yl]amino]benzonitrile is sourced from PubChem (CID 155052649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).