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

C25H26ClF2N6O3PS — CID 3291507

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

4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 3291507) has the molecular formula C25H26ClF2N6O3PS and a molecular weight of 595.01 g/mol. Its IUPAC name is 4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
• PubChem CID: 3291507
• Molecular Formula: C25H26ClF2N6O3PS
• Molecular Weight: 595.01 g/mol
• Exact Mass: 594.12
• IUPAC Name: 4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
• SMILES: Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc(SC(F)F)cc1)N1CCOCC1
• InChI: InChI=1S/C25H26ClF2N6O3PS/c1-17-22(23(34(31-17)12-2-11-29)30-24(35)18-3-5-19(26)6-4-18)38(36,33-13-15-37-16-14-33)32-20-7-9-21(10-8-20)39-25(27)28/h3-10,25H,2,12-16H2,1H3,(H,30,35)(H,32,36)
• InChIKey: WDHDNHAIIKEXFP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.01
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide?

The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 3291507) is 4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1P(=O)(Nc1ccc(SC(F)F)cc1)N1CCOCC1.

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

The InChIKey is WDHDNHAIIKEXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF2N6O3PS/c1-17-22(23(34(31-17)12-2-11-29)30-24(35)18-3-5-19(26)6-4-18)38(36,33-13-15-37-16-14-33)32-20-7-9-21(10-8-20)39-25(27)28/h3-10,25H,2,12-16H2,1H3,(H,30,35)(H,32,36).

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

4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 595.01 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 3291507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).