4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide

C25H28ClF2N6O2PS — CID 4102904

About 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide

4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 4102904) has the molecular formula C25H28ClF2N6O2PS and a molecular weight of 581.03 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
• PubChem CID: 4102904
• Molecular Formula: C25H28ClF2N6O2PS
• Molecular Weight: 581.03 g/mol
• Exact Mass: 580.14
• IUPAC Name: 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
• SMILES: CCN(CC)P(=O)(Nc1ccc(SC(F)F)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C25H28ClF2N6O2PS/c1-4-33(5-2)37(36,32-20-11-13-21(14-12-20)38-25(27)28)22-17(3)31-34(16-6-15-29)23(22)30-24(35)18-7-9-19(26)10-8-18/h7-14,25H,4-6,16H2,1-3H3,(H,30,35)(H,32,36)
• InChIKey: CWROTDSTRQTBCZ-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 103.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.03
LogP ≤ 5	6.60
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)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 4102904) is 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide is CCN(CC)P(=O)(Nc1ccc(SC(F)F)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

The InChIKey is CWROTDSTRQTBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF2N6O2PS/c1-4-33(5-2)37(36,32-20-11-13-21(14-12-20)38-25(27)28)22-17(3)31-34(16-6-15-29)23(22)30-24(35)18-7-9-19(26)10-8-18/h7-14,25H,4-6,16H2,1-3H3,(H,30,35)(H,32,36).

What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?

4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 581.03 g/mol, XLogP of 6.60, 12 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)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 4102904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).