N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide

C25H20F3N7O — CID 27542913

IUPACN-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1
InChIInChI=1S/C25H20F3N7O/c1-14-7-6-10-20(16(14)3)34-22-18(12-31-34)23(30-13-29-22)35-21(11-15(2)33-35)32-24(36)17-8-4-5-9-19(17)25(26,27)28/h4-13H,1-3H3,(H,32,36)
InChIKeyAXUCAEAXHADDLA-UHFFFAOYSA-N
MW491.48 g/mol
LogP5.20
Rot. Bonds4

About N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide

N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide (PubChem CID 27542913) has the molecular formula C25H20F3N7O and a molecular weight of 491.48 g/mol. Its IUPAC name is N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide
PubChem CID27542913
Molecular FormulaC25H20F3N7O
Molecular Weight491.48 g/mol
Exact Mass491.17
IUPAC NameN-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide
SMILESCc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1
InChIInChI=1S/C25H20F3N7O/c1-14-7-6-10-20(16(14)3)34-22-18(12-31-34)23(30-13-29-22)35-21(11-15(2)33-35)32-24(36)17-8-4-5-9-19(17)25(26,27)28/h4-13H,1-3H3,(H,32,36)
InChIKeyAXUCAEAXHADDLA-UHFFFAOYSA-N
XLogP5.20
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide (CID 27542913) is N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide is Cc1cc(NC(=O)c2ccccc2C(F)(F)F)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1.
What is the InChIKey of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is AXUCAEAXHADDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O/c1-14-7-6-10-20(16(14)3)34-22-18(12-31-34)23(30-13-29-22)35-21(11-15(2)33-35)32-24(36)17-8-4-5-9-19(17)25(26,27)28/h4-13H,1-3H3,(H,32,36).
What are the key properties of N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide?
N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 491.48 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(2,3-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]-5-methylpyrazol-3-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 27542913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).