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

C16H17F2N5O2 — CID 156826506

IUPACethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)cn2)nn1
InChIInChI=1S/C16H17F2N5O2/c1-2-25-15(24)14-9-23(21-20-14)6-10-3-4-11(5-19-10)22-7-12-13(8-22)16(12,17)18/h3-5,9,12-13H,2,6-8H2,1H3
InChIKeyYZDOSFZBASXRAT-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.60
Rot. Bonds5

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

ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 156826506) has the molecular formula C16H17F2N5O2 and a molecular weight of 349.34 g/mol. Its IUPAC name is ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID156826506
Molecular FormulaC16H17F2N5O2
Molecular Weight349.34 g/mol
Exact Mass349.14
IUPAC Nameethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)cn2)nn1
InChIInChI=1S/C16H17F2N5O2/c1-2-25-15(24)14-9-23(21-20-14)6-10-3-4-11(5-19-10)22-7-12-13(8-22)16(12,17)18/h3-5,9,12-13H,2,6-8H2,1H3
InChIKeyYZDOSFZBASXRAT-UHFFFAOYSA-N
XLogP1.60
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate
CID 44454522
[1-(4-Fluorophenyl)triazol-4-yl]methyl pyrazine-2-carboxylate
CID 172455206
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-(6-fluoro-3-pyridinyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate
CID 58191713
Ethyl 1-(3-fluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate
CID 58842814
Ethyl 1-(3,5-difluoro-4-morpholin-4-ylphenyl)triazole-4-carboxylate
CID 58842817
Ethyl 1-[5-(3-fluoro-5-morpholin-4-ylanilino)-2-methyl-3-pyridinyl]triazole-4-carboxylate
CID 69187661
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate (CID 156826506) is ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-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)-2-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)cn2)nn1.
What is the InChIKey of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is YZDOSFZBASXRAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O2/c1-2-25-15(24)14-9-23(21-20-14)6-10-3-4-11(5-19-10)22-7-12-13(8-22)16(12,17)18/h3-5,9,12-13H,2,6-8H2,1H3.
What are the key properties of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 349.34 g/mol, XLogP of 1.60, 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)-2-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 156826506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).