1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide

C23H15F5N6O2 — CID 118408794

IUPAC1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H15F5N6O2/c1-29-22(36)18-11-19(34(33-18)13-5-3-12(24)4-6-13)32-21(35)15-9-14(20-30-7-2-8-31-20)16(10-17(15)25)23(26,27)28/h2-11H,1H3,(H,29,36)(H,32,35)
InChIKeyCWSAWCFYGWGVFP-UHFFFAOYSA-N
MW502.40 g/mol
LogP4.24
Rot. Bonds5

About 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide

1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide (PubChem CID 118408794) has the molecular formula C23H15F5N6O2 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide
PubChem CID118408794
Molecular FormulaC23H15F5N6O2
Molecular Weight502.40 g/mol
Exact Mass502.12
IUPAC Name1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1
InChIInChI=1S/C23H15F5N6O2/c1-29-22(36)18-11-19(34(33-18)13-5-3-12(24)4-6-13)32-21(35)15-9-14(20-30-7-2-8-31-20)16(10-17(15)25)23(26,27)28/h2-11H,1H3,(H,29,36)(H,32,35)
InChIKeyCWSAWCFYGWGVFP-UHFFFAOYSA-N
XLogP4.24
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.40
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Benzamide, 3-(2-imidazo(1,2-b)pyridazin-3-ylethynyl)-4-methyl-N-(4-(1-piperazinylmethyl)-3-(trifluoromethyl)phenyl)-
CID 24826880
3-(((4-Methyl-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl)methyl)amino)-N-(2-(trifluoromethyl)benzyl)benzamide
CID 11677079
4-Ethyl-N-(3-((4-methylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-3-(pyrazolo[1,5-a]pyrimidin-6-ylethynyl)benzamide
CID 71550931
Takeda103A
CID 11155477
B-Raf IN 1
CID 24884503
3-(2-(Cyclopropanecarboxamido)imidazo[1,2-b]pyridazin-6-yl)-N-(3-((4-ethylpiperazin-1-yl)methyl)-5-(trifluoromethyl)phenyl)-4-methylbenzamide
CID 153583901
N-[(1R)-1-(3,5-difluorophenyl)ethyl]-2,5-dimethyl-N-[(E)-3-[(2R)-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-yl]prop-2-enyl]pyrazole-3-carboxamide
CID 58379681
Benzamide, N-cyclopropyl-4-[6-[difluoro(3-fluorophenyl)methyl]-8-[(3,3,3-trifluoropropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methyl-
CID 71735119
N-cyclopropyl-4-[6-[1-(2,3-difluorophenyl)cyclopropyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735441
US9862707, Example 5
CID 118394045
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562763
4-[2-(cyclopropanecarbonylamino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 118724198

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide (CID 118408794) is 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide is CNC(=O)c1cc(NC(=O)c2cc(-c3ncccn3)c(C(F)(F)F)cc2F)n(-c2ccc(F)cc2)n1.
What is the InChIKey of 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide?
The InChIKey is CWSAWCFYGWGVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F5N6O2/c1-29-22(36)18-11-19(34(33-18)13-5-3-12(24)4-6-13)32-21(35)15-9-14(20-30-7-2-8-31-20)16(10-17(15)25)23(26,27)28/h2-11H,1H3,(H,29,36)(H,32,35).
What are the key properties of 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide?
1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide has a molecular weight of 502.40 g/mol, XLogP of 4.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-5-[[2-fluoro-5-pyrimidin-2-yl-4-(trifluoromethyl)benzoyl]amino]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 118408794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).