3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

C25H18ClF3N4O2 — CID 162569862

About 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide

3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (PubChem CID 162569862) has the molecular formula C25H18ClF3N4O2 and a molecular weight of 498.89 g/mol. Its IUPAC name is 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• PubChem CID: 162569862
• Molecular Formula: C25H18ClF3N4O2
• Molecular Weight: 498.89 g/mol
• Exact Mass: 498.11
• IUPAC Name: 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide
• SMILES: O=C(/N=C(\CCO)C(F)(F)c1ccccn1)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1
• InChI: InChI=1S/C25H18ClF3N4O2/c26-18-5-3-4-17(23(18)20-14-19(32-33-20)15-7-9-16(27)10-8-15)24(35)31-22(11-13-34)25(28,29)21-6-1-2-12-30-21/h1-10,12,14,34H,11,13H2,(H,32,33)/b31-22+
• InChIKey: DQZSSXNBDMHZOS-DFKUXCBWSA-N
• XLogP: 5.69
• TPSA: 91.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.89
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The IUPAC name of 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide (CID 162569862) is 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide.

What is the SMILES notation for 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The canonical SMILES for 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is O=C(/N=C(\CCO)C(F)(F)c1ccccn1)c1cccc(Cl)c1-c1cc(-c2ccc(F)cc2)n[nH]1.

What is the InChIKey of 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

The InChIKey is DQZSSXNBDMHZOS-DFKUXCBWSA-N. The full InChI is InChI=1S/C25H18ClF3N4O2/c26-18-5-3-4-17(23(18)20-14-19(32-33-20)15-7-9-16(27)10-8-15)24(35)31-22(11-13-34)25(28,29)21-6-1-2-12-30-21/h1-10,12,14,34H,11,13H2,(H,32,33)/b31-22+.

What are the key properties of 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide?

3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide has a molecular weight of 498.89 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-(1,1-difluoro-4-hydroxy-1-pyridin-2-ylbutan-2-ylidene)-2-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]benzamide is sourced from PubChem (CID 162569862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).