[4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate

C17H13F3N8O4 — CID 68751138

IUPAC[4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate
SMILESN#Cc1cn(-c2c[nH]n(-c3cc(N4CCOCC4)ncn3)c2=O)c(OC(=O)C(F)(F)F)n1
InChIInChI=1S/C17H13F3N8O4/c18-17(19,20)15(30)32-16-25-10(6-21)8-27(16)11-7-24-28(14(11)29)13-5-12(22-9-23-13)26-1-3-31-4-2-26/h5,7-9,24H,1-4H2
InChIKeyHBZFKAWFIJWJIG-UHFFFAOYSA-N
MW450.34 g/mol
LogP0.32
Rot. Bonds4

About [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate

[4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 68751138) has the molecular formula C17H13F3N8O4 and a molecular weight of 450.34 g/mol. Its IUPAC name is [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate
PubChem CID68751138
Molecular FormulaC17H13F3N8O4
Molecular Weight450.34 g/mol
Exact Mass450.10
IUPAC Name[4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate
SMILESN#Cc1cn(-c2c[nH]n(-c3cc(N4CCOCC4)ncn3)c2=O)c(OC(=O)C(F)(F)F)n1
InChIInChI=1S/C17H13F3N8O4/c18-17(19,20)15(30)32-16-25-10(6-21)8-27(16)11-7-24-28(14(11)29)13-5-12(22-9-23-13)26-1-3-31-4-2-26/h5,7-9,24H,1-4H2
InChIKeyHBZFKAWFIJWJIG-UHFFFAOYSA-N
XLogP0.32
TPSA143.95 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.34
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate with MolForge

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Launch Full Analysis

Related Compounds

1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazole-4-carbonitrile
CID 59603561
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
CID 59603622
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one;hydrochloride
CID 67456106
4-imidazol-1-yl-2-[6-(1,4-oxazepan-4-yl)pyrimidin-4-yl]-1H-pyrazol-3-one;hydrochloride
CID 66726305
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1H-pyrazol-3-one
CID 25074375
ethane;5-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]pyridine-3-carbonitrile
CID 143659898
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-pyridin-3-yl-1H-pyrazol-3-one
CID 24794806
4-[4-(6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 163345910
4-(2-diazenylethylideneamino)-2-(6-morpholin-4-ylpyrimidin-4-yl)-1H-pyrazol-3-one
CID 123624219
azepan-1-yl-(6-morpholin-4-ylpyrimidin-4-yl)methanone
CID 109343493
2-(4,5-dimethyl-6-oxopyrimidin-1-yl)-N-(6-morpholin-4-ylpyrimidin-4-yl)acetamide
CID 90544343
2-(4-methyl-6-oxopyrimidin-1-yl)-N-(6-morpholin-4-ylpyrimidin-4-yl)acetamide
CID 90544256

Frequently Asked Questions

What is the IUPAC name of [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate (CID 68751138) is [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate is N#Cc1cn(-c2c[nH]n(-c3cc(N4CCOCC4)ncn3)c2=O)c(OC(=O)C(F)(F)F)n1.
What is the InChIKey of [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is HBZFKAWFIJWJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N8O4/c18-17(19,20)15(30)32-16-25-10(6-21)8-27(16)11-7-24-28(14(11)29)13-5-12(22-9-23-13)26-1-3-31-4-2-26/h5,7-9,24H,1-4H2.
What are the key properties of [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate?
[4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 450.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-cyano-1-[2-(6-morpholin-4-ylpyrimidin-4-yl)-3-oxo-1H-pyrazol-4-yl]imidazol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68751138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).