N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C29H22F5N6O3P — CID 171509185

IUPACN-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCP(C)(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)n2)c1
InChIInChI=1S/C29H22F5N6O3P/c1-44(2,42)21-5-3-4-18(14-21)38-28-35-13-12-25(39-28)43-24-11-8-19(15-23(24)31)37-27(41)22-16-36-40(26(22)29(32,33)34)20-9-6-17(30)7-10-20/h3-16H,1-2H3,(H,37,41)(H,35,38,39)
InChIKeyZUPRCKOOBSJJOU-UHFFFAOYSA-N
MW628.50 g/mol
LogP7.00
Rot. Bonds8

About N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 171509185) has the molecular formula C29H22F5N6O3P and a molecular weight of 628.50 g/mol. Its IUPAC name is N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID171509185
Molecular FormulaC29H22F5N6O3P
Molecular Weight628.50 g/mol
Exact Mass628.14
IUPAC NameN-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCP(C)(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)n2)c1
InChIInChI=1S/C29H22F5N6O3P/c1-44(2,42)21-5-3-4-18(14-21)38-28-35-13-12-25(39-28)43-24-11-8-19(15-23(24)31)37-27(41)22-16-36-40(26(22)29(32,33)34)20-9-6-17(30)7-10-20/h3-16H,1-2H3,(H,37,41)(H,35,38,39)
InChIKeyZUPRCKOOBSJJOU-UHFFFAOYSA-N
XLogP7.00
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.50
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3,4-difluorophenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31786455
N-[3-fluoro-4-[2-(1-methylimidazol-4-yl)thieno[3,2-b]pyridin-7-yl]oxyphenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122179289
1-(4-chlorophenyl)-N-(3-methoxyphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46827913
1-(4-chlorophenyl)-N-(3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18228961
1-N'-[3-fluoro-4-[2-(3-methoxyanilino)pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644959
N-(4-bromo-3-methylphenyl)-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31784434
N-(3-acetamidophenyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18270790
N-(3-fluoro-4-methylphenyl)-1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 16579165
N-(4-fluorophenyl)-5-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 31695234
N-[4-[(2-amino-3-chloro-4-pyridinyl)oxy]-3-fluorophenyl]-1-(3,5-difluoro-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 166545400
1-(4-methoxyphenyl)-N-phenyl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 141265511
[3-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]phenyl]boronic acid
CID 58866199

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 171509185) is N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is CP(C)(=O)c1cccc(Nc2nccc(Oc3ccc(NC(=O)c4cnn(-c5ccc(F)cc5)c4C(F)(F)F)cc3F)n2)c1.
What is the InChIKey of N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is ZUPRCKOOBSJJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F5N6O3P/c1-44(2,42)21-5-3-4-18(14-21)38-28-35-13-12-25(39-28)43-24-11-8-19(15-23(24)31)37-27(41)22-16-36-40(26(22)29(32,33)34)20-9-6-17(30)7-10-20/h3-16H,1-2H3,(H,37,41)(H,35,38,39).
What are the key properties of N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 628.50 g/mol, XLogP of 7.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-dimethylphosphorylanilino)pyrimidin-4-yl]oxy-3-fluorophenyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 171509185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).