5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

C20H17F3N6O — CID 156821340

IUPAC5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3nc(CCC(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C20H17F3N6O/c1-28-11-13(7-8-15(28)30)16-17(12-5-3-2-4-6-12)26-19(24)29-18(16)25-14(27-29)9-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,26)
InChIKeyWGLVLUUOKOLBCY-UHFFFAOYSA-N
MW414.39 g/mol
LogP3.23
Rot. Bonds4

About 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one

5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 156821340) has the molecular formula C20H17F3N6O and a molecular weight of 414.39 g/mol. Its IUPAC name is 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
PubChem CID156821340
Molecular FormulaC20H17F3N6O
Molecular Weight414.39 g/mol
Exact Mass414.14
IUPAC Name5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2c(-c3ccccc3)nc(N)n3nc(CCC(F)(F)F)nc23)ccc1=O
InChIInChI=1S/C20H17F3N6O/c1-28-11-13(7-8-15(28)30)16-17(12-5-3-2-4-6-12)26-19(24)29-18(16)25-14(27-29)9-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,26)
InChIKeyWGLVLUUOKOLBCY-UHFFFAOYSA-N
XLogP3.23
TPSA91.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156821431
5-[5-amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 159980842
5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyridin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156627792
5-amino-2-[(3,5-difluoro-2-pyridinyl)methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863708
5-amino-2-[[(2R,3R)-3-methyloxolan-2-yl]methyl]-8-(1-methyl-6-oxo-3-pyridinyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156863761
5-[5-amino-7-(3-isocyanophenyl)-2-[(5-pyrazin-2-yltetrazol-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
CID 156627779
[5-amino-8-(2,3-dihydro-1H-benzotriazol-5-yl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methanol
CID 146387175
5-[5-amino-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-(1,1-dihydroxythietan-3-yl)pyridin-2-one
CID 155210446
5-methyl-6-phenyl-2-(3,3,3-trifluoropropyl)pyrimidin-4-amine
CID 104846675
2-[(2,6-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146490911
8-(2-chloro-6-methyl-4-pyridinyl)-2-methyl-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 146387201
5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-pyridin-4-yl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
CID 156864017

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The IUPAC name of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 156821340) is 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is Cn1cc(-c2c(-c3ccccc3)nc(N)n3nc(CCC(F)(F)F)nc23)ccc1=O.
What is the InChIKey of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
The InChIKey is WGLVLUUOKOLBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O/c1-28-11-13(7-8-15(28)30)16-17(12-5-3-2-4-6-12)26-19(24)29-18(16)25-14(27-29)9-10-20(21,22)23/h2-8,11H,9-10H2,1H3,(H2,24,26).
What are the key properties of 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?
5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 414.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-7-phenyl-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 156821340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).