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

C25H25ClF3N6O3P — CID 2310751

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)c1P(=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)
InChIKeyNEZCBQUVIJXNIN-UHFFFAOYSA-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 2310751) 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 CID2310751
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)c1P(=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)
InChIKeyNEZCBQUVIJXNIN-UHFFFAOYSA-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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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 2310751) 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)c1P(=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-UHFFFAOYSA-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).
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 2310751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).