N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

C25H17F3N6O — CID 46880139

IUPACN-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)18-5-1-4-16(11-18)24(35)33-19-6-2-3-15(12-19)21-9-10-30-23-20(14-32-34(21)23)17-7-8-22(29)31-13-17/h1-14H,(H2,29,31)(H,33,35)
InChIKeyUXQZKYRXGWLYAD-UHFFFAOYSA-N
MW474.45 g/mol
LogP5.31
Rot. Bonds4

About N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880139) has the molecular formula C25H17F3N6O and a molecular weight of 474.45 g/mol. Its IUPAC name is N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880139
Molecular FormulaC25H17F3N6O
Molecular Weight474.45 g/mol
Exact Mass474.14
IUPAC NameN-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide
SMILESNc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1
InChIInChI=1S/C25H17F3N6O/c26-25(27,28)18-5-1-4-16(11-18)24(35)33-19-6-2-3-15(12-19)21-9-10-30-23-20(14-32-34(21)23)17-7-8-22(29)31-13-17/h1-14H,(H2,29,31)(H,33,35)
InChIKeyUXQZKYRXGWLYAD-UHFFFAOYSA-N
XLogP5.31
TPSA98.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.45
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 46880139) is N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is Nc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cn1.
What is the InChIKey of N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is UXQZKYRXGWLYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N6O/c26-25(27,28)18-5-1-4-16(11-18)24(35)33-19-6-2-3-15(12-19)21-9-10-30-23-20(14-32-34(21)23)17-7-8-22(29)31-13-17/h1-14H,(H2,29,31)(H,33,35).
What are the key properties of N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 474.45 g/mol, XLogP of 5.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(6-amino-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).