5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H16F4N6O2 — CID 156863786

IUPAC5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)c[nH]c1=O
InChIInChI=1S/C20H16F4N6O2/c1-10-8-12(9-26-17(10)31)14-15(11-2-4-13(21)5-3-11)27-18(25)30-16(14)28-29(19(30)32)7-6-20(22,23)24/h2-5,8-9H,6-7H2,1H3,(H2,25,27)(H,26,31)
InChIKeyRJNUBAMUDBNWQF-UHFFFAOYSA-N
MW448.38 g/mol
LogP2.90
Rot. Bonds4

About 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863786) has the molecular formula C20H16F4N6O2 and a molecular weight of 448.38 g/mol. Its IUPAC name is 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863786
Molecular FormulaC20H16F4N6O2
Molecular Weight448.38 g/mol
Exact Mass448.13
IUPAC Name5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)c[nH]c1=O
InChIInChI=1S/C20H16F4N6O2/c1-10-8-12(9-26-17(10)31)14-15(11-2-4-13(21)5-3-11)27-18(25)30-16(14)28-29(19(30)32)7-6-20(22,23)24/h2-5,8-9H,6-7H2,1H3,(H2,25,27)(H,26,31)
InChIKeyRJNUBAMUDBNWQF-UHFFFAOYSA-N
XLogP2.90
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863786) is 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3c(=O)n(CCC(F)(F)F)nc23)c[nH]c1=O.
What is the InChIKey of 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is RJNUBAMUDBNWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N6O2/c1-10-8-12(9-26-17(10)31)14-15(11-2-4-13(21)5-3-11)27-18(25)30-16(14)28-29(19(30)32)7-6-20(22,23)24/h2-5,8-9H,6-7H2,1H3,(H2,25,27)(H,26,31).
What are the key properties of 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 448.38 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-7-(4-fluorophenyl)-8-(5-methyl-6-oxo-1H-pyridin-3-yl)-2-(3,3,3-trifluoropropyl)-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).