N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C28H20F6N10O5 — CID 167550736

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1.O=C(O)c1cc(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H15F3N6O3.C9H5F3N4O2/c20-19(21,22)14-10-13(28(27-14)18-24-7-4-8-25-18)17(31)26-12(15(29)16(23)30)9-11-5-2-1-3-6-11;10-9(11,12)6-4-5(7(17)18)16(15-6)8-13-2-1-3-14-8/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-4H,(H,17,18)
InChIKeyCJEXXMKIGPOVED-UHFFFAOYSA-N
MW690.52 g/mol
LogP2.46
Rot. Bonds9

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 167550736) has the molecular formula C28H20F6N10O5 and a molecular weight of 690.52 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID167550736
Molecular FormulaC28H20F6N10O5
Molecular Weight690.52 g/mol
Exact Mass690.15
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1.O=C(O)c1cc(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H15F3N6O3.C9H5F3N4O2/c20-19(21,22)14-10-13(28(27-14)18-24-7-4-8-25-18)17(31)26-12(15(29)16(23)30)9-11-5-2-1-3-6-11;10-9(11,12)6-4-5(7(17)18)16(15-6)8-13-2-1-3-14-8/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-4H,(H,17,18)
InChIKeyCJEXXMKIGPOVED-UHFFFAOYSA-N
XLogP2.46
TPSA213.76 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.52
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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2-[(2-Fluorophenyl)methyl]-5-[5-fluoro-4-[[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]amino]pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 118233429
1-(1-(3-(pyrimidin-5-yl)-5-(trifluoromethyl)-benzyl)-1,8-diazaspiro[4.5]-decane-8-carbonyl)-1H-pyrazole-3-carboxylic acid
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5-fluoro-2-[4-(4-oxo-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-2-yl)pyrimidin-2-yl]benzoic acid
CID 59723028
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CID 67132995
4-[[1-(3-Carbamoyl-2-phenylimidazo[1,2-a]pyridin-7-yl)-2,2,2-trifluoroethyl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 117770974
2-[(2-Fluorophenyl)methyl]-5-[5-fluoro-4-[(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)amino]pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 118697560
6-[[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carbonyl]amino]pyridine-2-carboxylic acid
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N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-pyrimidin-2-yl-5-(trifluoromethyl)pyrazole-3-carboxamide
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N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
CID 142316808
N-[6-[2-methoxyethyl(methyl)amino]pyridin-3-yl]-5-phenyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide;5-phenyl-2-(2,2,2-trifluoroethyl)pyrazole-3-carboxylic acid
CID 157984026
pyridine-2-carboxylic acid;5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-amine;N-[5-[2-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxamide
CID 159079913

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 167550736) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1.O=C(O)c1cc(C(F)(F)F)nn1-c1ncccn1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is CJEXXMKIGPOVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3.C9H5F3N4O2/c20-19(21,22)14-10-13(28(27-14)18-24-7-4-8-25-18)17(31)26-12(15(29)16(23)30)9-11-5-2-1-3-6-11;10-9(11,12)6-4-5(7(17)18)16(15-6)8-13-2-1-3-14-8/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-4H,(H,17,18).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 690.52 g/mol, XLogP of 2.46, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 167550736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).