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

C25H27Cl2F2N6O2PS — CID 4570864

IUPAC2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCCN(CC)P(=O)(Nc1ccc(SC(F)F)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2F2N6O2PS/c1-4-34(5-2)38(37,33-18-8-10-19(11-9-18)39-25(28)29)22-16(3)32-35(14-6-13-30)23(22)31-24(36)20-12-7-17(26)15-21(20)27/h7-12,15,25H,4-6,14H2,1-3H3,(H,31,36)(H,33,37)
InChIKeySLWLVLUXNHVLCP-UHFFFAOYSA-N
MW615.47 g/mol
LogP7.25
Rot. Bonds12

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

2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (PubChem CID 4570864) has the molecular formula C25H27Cl2F2N6O2PS and a molecular weight of 615.47 g/mol. Its IUPAC name is 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
PubChem CID4570864
Molecular FormulaC25H27Cl2F2N6O2PS
Molecular Weight615.47 g/mol
Exact Mass614.10
IUPAC Name2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
SMILESCCN(CC)P(=O)(Nc1ccc(SC(F)F)cc1)c1c(C)nn(CCC#N)c1NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H27Cl2F2N6O2PS/c1-4-34(5-2)38(37,33-18-8-10-19(11-9-18)39-25(28)29)22-16(3)32-35(14-6-13-30)23(22)31-24(36)20-12-7-17(26)15-21(20)27/h7-12,15,25H,4-6,14H2,1-3H3,(H,31,36)(H,33,37)
InChIKeySLWLVLUXNHVLCP-UHFFFAOYSA-N
XLogP7.25
TPSA103.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.47
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2320430
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 4642335
N-[1-(2,4-dichlorobenzyl)-3-methyl-1H-pyrazol-5-yl]-4-fluorobenzamide
CID 5302831
2,4-dichloro-N-[N-(3-chloro-5-fluorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 147972335
2,4-dichloro-N-[N-(3-chlorophenyl)-N'-[1-ethyl-4-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamimidoyl]benzamide
CID 173727483
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
CID 2310751
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[3-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
CID 2310756
4-chloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 3291507
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[3-(trifluoromethyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 3329026
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 4102904
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 4501321
4-bromo-N-[1-(2-cyanoethyl)-4-[[4-(difluoromethylsulfanyl)anilino]-[di(propan-2-yl)amino]phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 5166307

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide (CID 4570864) is 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The canonical SMILES for 2,4-dichloro-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)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
The InChIKey is SLWLVLUXNHVLCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F2N6O2PS/c1-4-34(5-2)38(37,33-18-8-10-19(11-9-18)39-25(28)29)22-16(3)32-35(14-6-13-30)23(22)31-24(36)20-12-7-17(26)15-21(20)27/h7-12,15,25H,4-6,14H2,1-3H3,(H,31,36)(H,33,37).
What are the key properties of 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide?
2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide has a molecular weight of 615.47 g/mol, XLogP of 7.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[1-(2-cyanoethyl)-4-[diethylamino-[4-(difluoromethylsulfanyl)anilino]phosphoryl]-3-methylpyrazol-5-yl]benzamide is sourced from PubChem (CID 4570864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).