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

C21H21F3N6O3 — CID 142316808

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
SMILESCC.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H15F3N6O3.C2H6/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;1-2/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-2H3
InChIKeyUAJHSOAHYILZGF-UHFFFAOYSA-N
MW462.43 g/mol
LogP2.10
Rot. Bonds7

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane (PubChem CID 142316808) has the molecular formula C21H21F3N6O3 and a molecular weight of 462.43 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;ethane.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
PubChem CID142316808
Molecular FormulaC21H21F3N6O3
Molecular Weight462.43 g/mol
Exact Mass462.16
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane
SMILESCC.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(C(F)(F)F)nn1-c1ncccn1
InChIInChI=1S/C19H15F3N6O3.C2H6/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;1-2/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-2H3
InChIKeyUAJHSOAHYILZGF-UHFFFAOYSA-N
XLogP2.10
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.43
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(azetidine-1-carbonyl)-N-[2-[5-(3-fluorophenyl)-2-phenyl-1,2,4-triazol-3-yl]ethyl]-1-methylpyrazole-5-carboxamide
CID 71288682
4-(azetidine-1-carbonyl)-1-methyl-N-{2-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
CID 71288719
Takeda103A
CID 11155477
4-Pyrimidinecarboxamide,2-amino-6-(2-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 11302050
4-Pyrimidinecarboxamide,2-amino-6-phenyl-n-(2-pyridinylmethyl)-
CID 44520942
4-Pyrimidinecarboxamide,2-amino-6-(2-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520947
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520948
4-Pyrimidinecarboxamide,2-amino-6-(4-methylphenyl)-n-(2-pyridinylmethyl)-
CID 44520949
4-Pyrimidinecarboxamide,2-amino-6-(3-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520961
4-Pyrimidinecarboxamide,2-amino-6-(4-methylphenyl)-n-[(3-methyl-2-pyridinyl)methyl]-
CID 44520962
4-Pyrimidinecarboxamide,2-amino-n-[(3-methyl-2-pyridinyl)methyl]-6-phenyl-
CID 44520988
6-cyclopropyl-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 54761644

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;ethane?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane (CID 142316808) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane.
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;ethane?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane is CC.NC(=O)C(=O)C(Cc1ccccc1)NC(=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;ethane?
The InChIKey is UAJHSOAHYILZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N6O3.C2H6/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;1-2/h1-8,10,12H,9H2,(H2,23,30)(H,26,31);1-2H3.
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;ethane?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-5-carboxamide;ethane has a molecular weight of 462.43 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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;ethane is sourced from PubChem (CID 142316808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).