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

C25H25ClF3N6O3P — CID 11864497

IUPAC4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1[P@@](=O)(Nc1ccccc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C25H25ClF3N6O3P/c1-17-22(23(35(32-17)12-4-11-30)31-24(36)18-7-9-19(26)10-8-18)39(37,34-13-15-38-16-14-34)33-21-6-3-2-5-20(21)25(27,28)29/h2-3,5-10H,4,12-16H2,1H3,(H,31,36)(H,33,37)/t39-/m1/s1
InChIKeyNEZCBQUVIJXNIN-LDLOPFEMSA-N
MW580.94 g/mol
LogP5.29
Rot. Bonds8

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

4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide (PubChem CID 11864497) 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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
PubChem CID11864497
Molecular FormulaC25H25ClF3N6O3P
Molecular Weight580.94 g/mol
Exact Mass580.14
IUPAC Name4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide
SMILESCc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1[P@@](=O)(Nc1ccccc1C(F)(F)F)N1CCOCC1
InChIInChI=1S/C25H25ClF3N6O3P/c1-17-22(23(35(32-17)12-4-11-30)31-24(36)18-7-9-19(26)10-8-18)39(37,34-13-15-38-16-14-34)33-21-6-3-2-5-20(21)25(27,28)29/h2-3,5-10H,4,12-16H2,1H3,(H,31,36)(H,33,37)/t39-/m1/s1
InChIKeyNEZCBQUVIJXNIN-LDLOPFEMSA-N
XLogP5.29
TPSA112.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.94
LogP ≤ 55.29
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

N-[4-[(4-bromoanilino)-(diethylamino)phosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]-4-chlorobenzamide
CID 2316385
2,4-dichloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 3256523
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]benzamide
CID 2310884
N-[4-[(4-bromoanilino)-morpholin-4-ylphosphoryl]-1-(2-cyanoethyl)-3-methylpyrazol-5-yl]benzamide
CID 2319682
4-chloro-N-[1-(2-cyanoethyl)-4-[diethylamino-(4-nitroanilino)phosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 3382218
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-(4-nitroanilino)phosphoryl]pyrazol-5-yl]benzamide
CID 4206293
N-(5-Chloro-2-methylphenyl)-4-({2-methyl-5-oxo-4H,5H,6H,7H-pyrazolo[1,5-A]pyrimidin-4-YL}methyl)benzamide
CID 16022728
4-chloro-N-[1-(2-cyanoethyl)-4-dimethoxyphosphinothioyl-3-methylpyrazol-5-yl]benzamide
CID 2310706
4-chloro-N-[1-(2-cyanoethyl)-4-[(4-fluoroanilino)-morpholin-4-ylphosphoryl]-3-methylpyrazol-5-yl]benzamide
CID 2310757
4-chloro-N-[2-(2-cyanoethyl)-5-methylpyrazol-3-yl]-2-fluorobenzamide
CID 47785216
4-chloro-N-[N'-[(2S)-1-methoxypropan-2-yl]-N-[1-methyl-6-(trifluoromethyl)indazol-3-yl]carbamimidoyl]benzamide
CID 72943972
(2-Chlorophenyl)-[5-[(4-fluorophenyl)methyl-methylamino]-3-[1-(morpholine-4-carbonyl)-3-(trifluoromethyl)piperazin-2-yl]pyrazol-1-yl]methanone
CID 135305966

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?
The IUPAC name of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide (CID 11864497) is 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?
The canonical SMILES for 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide is Cc1nn(CCC#N)c(NC(=O)c2ccc(Cl)cc2)c1[P@@](=O)(Nc1ccccc1C(F)(F)F)N1CCOCC1.
What is the InChIKey of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?
The InChIKey is NEZCBQUVIJXNIN-LDLOPFEMSA-N. The full InChI is InChI=1S/C25H25ClF3N6O3P/c1-17-22(23(35(32-17)12-4-11-30)31-24(36)18-7-9-19(26)10-8-18)39(37,34-13-15-38-16-14-34)33-21-6-3-2-5-20(21)25(27,28)29/h2-3,5-10H,4,12-16H2,1H3,(H,31,36)(H,33,37)/t39-/m1/s1.
What are the key properties of 4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide?
4-chloro-N-[1-(2-cyanoethyl)-3-methyl-4-[morpholin-4-yl-[2-(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-[2-(trifluoromethyl)anilino]phosphoryl]pyrazol-5-yl]benzamide is sourced from PubChem (CID 11864497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).