lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate

C16H15F2LiN4O2 — CID 162326679

IUPAClithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)[O-])cn1.[Li+]
InChIInChI=1S/C16H16F2N4O2.Li/c1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18;/h2-4,6,12-13H,5,7-8H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyOJUBHUIRYRBAGG-UHFFFAOYSA-M
MW340.26 g/mol
LogP-2.30
Rot. Bonds4

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

lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 162326679) has the molecular formula C16H15F2LiN4O2 and a molecular weight of 340.26 g/mol. Its IUPAC name is lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namelithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID162326679
Molecular FormulaC16H15F2LiN4O2
Molecular Weight340.26 g/mol
Exact Mass340.13
IUPAC Namelithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)[O-])cn1.[Li+]
InChIInChI=1S/C16H16F2N4O2.Li/c1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18;/h2-4,6,12-13H,5,7-8H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyOJUBHUIRYRBAGG-UHFFFAOYSA-M
XLogP-2.30
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 5-2.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 162326679) is lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)[O-])cn1.[Li+].
What is the InChIKey of lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is OJUBHUIRYRBAGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16F2N4O2.Li/c1-9-10(5-22-6-11(4-19-22)15(23)24)2-3-14(20-9)21-7-12-13(8-21)16(12,17)18;/h2-4,6,12-13H,5,7-8H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 340.26 g/mol, XLogP of -2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 162326679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).