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

C17H19F2N5O2 — CID 156825885

IUPACethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)nn1
InChIInChI=1S/C17H19F2N5O2/c1-2-26-17(25)13-9-24(22-21-13)8-10-3-4-14(20-15(10)16(18)19)23-6-11-5-12(11)7-23/h3-4,9,11-12,16H,2,5-8H2,1H3
InChIKeySJFGERLVXKBTAL-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.29
Rot. Bonds6

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

ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 156825885) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID156825885
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)nn1
InChIInChI=1S/C17H19F2N5O2/c1-2-26-17(25)13-9-24(22-21-13)8-10-3-4-14(20-15(10)16(18)19)23-6-11-5-12(11)7-23/h3-4,9,11-12,16H,2,5-8H2,1H3
InChIKeySJFGERLVXKBTAL-UHFFFAOYSA-N
XLogP2.29
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate (CID 156825885) is ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4CC4C3)nc2C(F)F)nn1.
What is the InChIKey of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is SJFGERLVXKBTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-2-26-17(25)13-9-24(22-21-13)8-10-3-4-14(20-15(10)16(18)19)23-6-11-5-12(11)7-23/h3-4,9,11-12,16H,2,5-8H2,1H3.
What are the key properties of ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 363.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 156825885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).