5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C20H17F3N6O2 — CID 156863785

IUPAC5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2c[nH]c(=O)c(C(F)F)c2)c2nn(CCCF)c(=O)n12
InChIInChI=1S/C20H17F3N6O2/c21-7-4-8-28-20(31)29-17(27-28)14(12-9-13(16(22)23)18(30)25-10-12)15(26-19(29)24)11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2,(H2,24,26)(H,25,30)
InChIKeyYPIFUNNBQNBOPS-UHFFFAOYSA-N
MW430.39 g/mol
LogP2.79
Rot. Bonds6

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

5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863785) has the molecular formula C20H17F3N6O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863785
Molecular FormulaC20H17F3N6O2
Molecular Weight430.39 g/mol
Exact Mass430.14
IUPAC Name5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2c[nH]c(=O)c(C(F)F)c2)c2nn(CCCF)c(=O)n12
InChIInChI=1S/C20H17F3N6O2/c21-7-4-8-28-20(31)29-17(27-28)14(12-9-13(16(22)23)18(30)25-10-12)15(26-19(29)24)11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2,(H2,24,26)(H,25,30)
InChIKeyYPIFUNNBQNBOPS-UHFFFAOYSA-N
XLogP2.79
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863785) is 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(-c2c[nH]c(=O)c(C(F)F)c2)c2nn(CCCF)c(=O)n12.
What is the InChIKey of 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is YPIFUNNBQNBOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N6O2/c21-7-4-8-28-20(31)29-17(27-28)14(12-9-13(16(22)23)18(30)25-10-12)15(26-19(29)24)11-5-2-1-3-6-11/h1-3,5-6,9-10,16H,4,7-8H2,(H2,24,26)(H,25,30).
What are the key properties of 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 430.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[5-(difluoromethyl)-6-oxo-1H-pyridin-3-yl]-2-(3-fluoropropyl)-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).