lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate

C14H13F2LiN6O2 — CID 167439291

IUPAClithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])nn1.[Li+]
InChIInChI=1S/C14H14F2N6O2.Li/c1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16;/h2,6,9-10H,3-5H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyOVTGSUPKJKOYNH-UHFFFAOYSA-M
MW342.24 g/mol
LogP-3.51
Rot. Bonds4

About lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate

lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate (PubChem CID 167439291) has the molecular formula C14H13F2LiN6O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Namelithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
PubChem CID167439291
Molecular FormulaC14H13F2LiN6O2
Molecular Weight342.24 g/mol
Exact Mass342.12
IUPAC Namelithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])nn1.[Li+]
InChIInChI=1S/C14H14F2N6O2.Li/c1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16;/h2,6,9-10H,3-5H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyOVTGSUPKJKOYNH-UHFFFAOYSA-M
XLogP-3.51
TPSA99.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
The IUPAC name of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate (CID 167439291) is lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate.
What is the SMILES notation for lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
The canonical SMILES for lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate is Cc1nc(N2CC3C(C2)C3(F)F)ncc1Cn1cc(C(=O)[O-])nn1.[Li+].
What is the InChIKey of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
The InChIKey is OVTGSUPKJKOYNH-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14F2N6O2.Li/c1-7-8(3-22-6-11(12(23)24)19-20-22)2-17-13(18-7)21-4-9-10(5-21)14(9,15)16;/h2,6,9-10H,3-5H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate?
lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate has a molecular weight of 342.24 g/mol, XLogP of -3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 167439291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).