6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

C16H17FN6O — CID 126716368

IUPAC6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC1CCCN(c2nc(-c3ccc4n[nH]c(=O)n4c3)ncc2F)C1
InChIInChI=1S/C16H17FN6O/c1-10-3-2-6-22(8-10)15-12(17)7-18-14(19-15)11-4-5-13-20-21-16(24)23(13)9-11/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,21,24)
InChIKeyNTCHIHRJZLOQKL-UHFFFAOYSA-N
MW328.35 g/mol
LogP1.86
Rot. Bonds2

About 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one

6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (PubChem CID 126716368) has the molecular formula C16H17FN6O and a molecular weight of 328.35 g/mol. Its IUPAC name is 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.

Molecular Properties

Compound Name6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
PubChem CID126716368
Molecular FormulaC16H17FN6O
Molecular Weight328.35 g/mol
Exact Mass328.14
IUPAC Name6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one
SMILESCC1CCCN(c2nc(-c3ccc4n[nH]c(=O)n4c3)ncc2F)C1
InChIInChI=1S/C16H17FN6O/c1-10-3-2-6-22(8-10)15-12(17)7-18-14(19-15)11-4-5-13-20-21-16(24)23(13)9-11/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,21,24)
InChIKeyNTCHIHRJZLOQKL-UHFFFAOYSA-N
XLogP1.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The IUPAC name of 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one (CID 126716368) is 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one.
What is the SMILES notation for 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The canonical SMILES for 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is CC1CCCN(c2nc(-c3ccc4n[nH]c(=O)n4c3)ncc2F)C1.
What is the InChIKey of 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
The InChIKey is NTCHIHRJZLOQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6O/c1-10-3-2-6-22(8-10)15-12(17)7-18-14(19-15)11-4-5-13-20-21-16(24)23(13)9-11/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,21,24).
What are the key properties of 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one?
6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one has a molecular weight of 328.35 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-fluoro-4-(3-methylpiperidin-1-yl)pyrimidin-2-yl]-2H-[1,2,4]triazolo[4,3-a]pyridin-3-one is sourced from PubChem (CID 126716368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).