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

C17H19F2N5O2 — CID 172678897

IUPACethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ncc(N3CC4C(C3)C4(F)F)cc2C)nn1
InChIInChI=1S/C17H19F2N5O2/c1-3-26-16(25)15-9-24(22-21-15)8-14-10(2)4-11(5-20-14)23-6-12-13(7-23)17(12,18)19/h4-5,9,12-13H,3,6-8H2,1-2H3
InChIKeyACSLHIXPEDRKDQ-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.91
Rot. Bonds5

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

ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 172678897) has the molecular formula C17H19F2N5O2 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID172678897
Molecular FormulaC17H19F2N5O2
Molecular Weight363.37 g/mol
Exact Mass363.15
IUPAC Nameethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ncc(N3CC4C(C3)C4(F)F)cc2C)nn1
InChIInChI=1S/C17H19F2N5O2/c1-3-26-16(25)15-9-24(22-21-15)8-14-10(2)4-11(5-20-14)23-6-12-13(7-23)17(12,18)19/h4-5,9,12-13H,3,6-8H2,1-2H3
InChIKeyACSLHIXPEDRKDQ-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

Analyze ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[[4-(Trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl pyrazine-2-carboxylate
CID 156012020
Carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine
CID 162409668
Ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate
CID 69187661
methyl 1-(3-fluoro-4-(4-((4-(trifluoromethyl)pyridin-2-yl)methylcarbamoyl)-1H-1,2,3-triazol-1-yl)butyl)-1H-1,2,3-triazole-4-carboxylate
CID 118640404
Methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
CID 118653258
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)pyridin-3-yl]methyl]triazole-4-carboxylate
CID 129078777
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridin-3-yl]methyl]triazole-4-carboxylate
CID 129096126
Ethyl 2-(6-fluoro-3-pyridinyl)triazole-4-carboxylate
CID 129164756
Ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate
CID 135362660
Ethyl 1-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]methyl]triazole-4-carboxylate
CID 139487986
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]triazole-4-carboxylate
CID 140932715
1-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]triazole-4-carboxylate
CID 142458437

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate (CID 172678897) is ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ncc(N3CC4C(C3)C4(F)F)cc2C)nn1.
What is the InChIKey of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is ACSLHIXPEDRKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O2/c1-3-26-16(25)15-9-24(22-21-15)8-14-10(2)4-11(5-20-14)23-6-12-13(7-23)17(12,18)19/h4-5,9,12-13H,3,6-8H2,1-2H3.
What are the key properties of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-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-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-methyl-2-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 172678897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).