1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid

C15H16F2N6O2 — CID 154948693

IUPAC1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC(C2)C3(F)F)ncc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C15H16F2N6O2/c1-8-9(4-23-7-12(13(24)25)20-21-23)3-18-14(19-8)22-5-10-2-11(6-22)15(10,16)17/h3,7,10-11H,2,4-6H2,1H3,(H,24,25)
InChIKeyPAYYMVAMLSIDLQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.21
Rot. Bonds4

About 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid

1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid (PubChem CID 154948693) has the molecular formula C15H16F2N6O2 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
PubChem CID154948693
Molecular FormulaC15H16F2N6O2
Molecular Weight350.33 g/mol
Exact Mass350.13
IUPAC Name1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(N2CC3CC(C2)C3(F)F)ncc1Cn1cc(C(=O)O)nn1
InChIInChI=1S/C15H16F2N6O2/c1-8-9(4-23-7-12(13(24)25)20-21-23)3-18-14(19-8)22-5-10-2-11(6-22)15(10,16)17/h3,7,10-11H,2,4-6H2,1H3,(H,24,25)
InChIKeyPAYYMVAMLSIDLQ-UHFFFAOYSA-N
XLogP1.21
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid (CID 154948693) is 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid is Cc1nc(N2CC3CC(C2)C3(F)F)ncc1Cn1cc(C(=O)O)nn1.
What is the InChIKey of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is PAYYMVAMLSIDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N6O2/c1-8-9(4-23-7-12(13(24)25)20-21-23)3-18-14(19-8)22-5-10-2-11(6-22)15(10,16)17/h3,7,10-11H,2,4-6H2,1H3,(H,24,25).
What are the key properties of 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid?
1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 350.33 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 154948693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).