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

C25H25Cl2F2N6O3PS — CID 4501321

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

2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 4501321) has the molecular formula C25H25Cl2F2N6O3PS and a molecular weight of 629.46 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
• PubChem CID: 4501321
• Molecular Formula: C25H25Cl2F2N6O3PS
• Molecular Weight: 629.46 g/mol
• Exact Mass: 628.08
• IUPAC Name: 2,4-dichloro-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)cc2Cl)c1P(=O)(Nc1ccc(SC(F)F)cc1)N1CCOCC1
• InChI: InChI=1S/C25H25Cl2F2N6O3PS/c1-16-22(23(35(32-16)10-2-9-30)31-24(36)20-8-3-17(26)15-21(20)27)39(37,34-11-13-38-14-12-34)33-18-4-6-19(7-5-18)40-25(28)29/h3-8,15,25H,2,10-14H2,1H3,(H,31,36)(H,33,37)
• InChIKey: PHGLGHHTFBOCQT-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 112.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.46
LogP ≤ 5	6.24
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 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide?

The IUPAC name of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 4501321) is 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide.

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

The canonical SMILES for 2,4-dichloro-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)cc2Cl)c1P(=O)(Nc1ccc(SC(F)F)cc1)N1CCOCC1.

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

The InChIKey is PHGLGHHTFBOCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2F2N6O3PS/c1-16-22(23(35(32-16)10-2-9-30)31-24(36)20-8-3-17(26)15-21(20)27)39(37,34-11-13-38-14-12-34)33-18-4-6-19(7-5-18)40-25(28)29/h3-8,15,25H,2,10-14H2,1H3,(H,31,36)(H,33,37).

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

2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 629.46 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 4501321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).