4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide

C25H25ClF3N6O3P — CID 2310756

About 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide (PubChem CID 2310756) has the molecular formula C25H25ClF3N6O3P and a molecular weight of 580.94 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
• PubChem CID: 2310756
• Molecular Formula: C25H25ClF3N6O3P
• Molecular Weight: 580.94 g/mol
• Exact Mass: 580.14
• IUPAC Name: 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
• SMILES: Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1cccc(C(F)(F)F)c1)N1CCOCC1
• InChI: InChI=1S/C25H25ClF3N6O3P/c1-17-22(23(35(32-17)11-3-10-30)31-24(36)18-6-8-20(26)9-7-18)39(37,34-12-14-38-15-13-34)33-21-5-2-4-19(16-21)25(27,28)29/h2,4-9,16H,3,11-15H2,1H3,(H,31,36)(H,33,37)
• InChIKey: PPZLOALJDFEVFV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.94
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide (CID 2310756) is 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1cccc(C(F)(F)F)c1)N1CCOCC1.

What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?

The InChIKey is PPZLOALJDFEVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3N6O3P/c1-17-22(23(35(32-17)11-3-10-30)31-24(36)18-6-8-20(26)9-7-18)39(37,34-12-14-38-15-13-34)33-21-5-2-4-19(16-21)25(27,28)29/h2,4-9,16H,3,11-15H2,1H3,(H,31,36)(H,33,37).

What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?

4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide has a molecular weight of 580.94 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 2310756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).