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

C19H14F4N6O — CID 164611330

IUPAC5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nc(CCC(F)(F)F)nn12
InChIInChI=1S/C19H14F4N6O/c20-12-4-1-10(2-5-12)16-15(11-3-6-14(30)25-9-11)17-26-13(7-8-19(21,22)23)28-29(17)18(24)27-16/h1-6,9H,7-8H2,(H2,24,27)(H,25,30)
InChIKeyPBQNARNDMLPGRK-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.36
Rot. Bonds4

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

5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one (PubChem CID 164611330) has the molecular formula C19H14F4N6O and a molecular weight of 418.35 g/mol. Its IUPAC name is 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
PubChem CID164611330
Molecular FormulaC19H14F4N6O
Molecular Weight418.35 g/mol
Exact Mass418.12
IUPAC Name5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one
SMILESNc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nc(CCC(F)(F)F)nn12
InChIInChI=1S/C19H14F4N6O/c20-12-4-1-10(2-5-12)16-15(11-3-6-14(30)25-9-11)17-26-13(7-8-19(21,22)23)28-29(17)18(24)27-16/h1-6,9H,7-8H2,(H2,24,27)(H,25,30)
InChIKeyPBQNARNDMLPGRK-UHFFFAOYSA-N
XLogP3.36
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
The IUPAC name of 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one (CID 164611330) is 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
The canonical SMILES for 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one is Nc1nc(-c2ccc(F)cc2)c(-c2ccc(=O)[nH]c2)c2nc(CCC(F)(F)F)nn12.
What is the InChIKey of 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
The InChIKey is PBQNARNDMLPGRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F4N6O/c20-12-4-1-10(2-5-12)16-15(11-3-6-14(30)25-9-11)17-26-13(7-8-19(21,22)23)28-29(17)18(24)27-16/h1-6,9H,7-8H2,(H2,24,27)(H,25,30).
What are the key properties of 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one?
5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one has a molecular weight of 418.35 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-7-(4-fluorophenyl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1H-pyridin-2-one is sourced from PubChem (CID 164611330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).