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

C17H19F2N5O2 — CID 140932715

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1
InChIInChI=1S/C17H19F2N5O2/c1-3-26-16(25)14-9-24(22-21-14)6-11-4-5-15(20-10(11)2)23-7-12-13(8-23)17(12,18)19/h4-5,9,12-13H,3,6-8H2,1-2H3
InChIKeyRALPXTUDAMQWRM-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.91
Rot. Bonds5

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 140932715) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID140932715
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1
InChIInChI=1S/C17H19F2N5O2/c1-3-26-16(25)14-9-24(22-21-14)6-11-4-5-15(20-10(11)2)23-7-12-13(8-23)17(12,18)19/h4-5,9,12-13H,3,6-8H2,1-2H3
InChIKeyRALPXTUDAMQWRM-UHFFFAOYSA-N
XLogP1.91
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate (CID 140932715) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is RALPXTUDAMQWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-3-26-16(25)14-9-24(22-21-14)6-11-4-5-15(20-10(11)2)23-7-12-13(8-23)17(12,18)19/h4-5,9,12-13H,3,6-8H2,1-2H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 140932715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).