1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate

C32H32F6N10O4 — CID 159938059

IUPAC1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)nn1.O=C(O)c1cn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)nn1
InChIInChI=1S/C17H18F3N5O2.C15H14F3N5O2/c1-2-27-16(26)14-9-25(23-22-14)8-12-5-21-15(4-13(12)17(18,19)20)24-6-10-3-11(10)7-24;16-15(17,18)11-2-13(22-4-8-1-9(8)5-22)19-3-10(11)6-23-7-12(14(24)25)20-21-23/h4-5,9-11H,2-3,6-8H2,1H3;2-3,7-9H,1,4-6H2,(H,24,25)
InChIKeyOANBERDPTRIUKW-UHFFFAOYSA-N
MW734.66 g/mol
LogP4.27
Rot. Bonds9

About 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate

1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 159938059) has the molecular formula C32H32F6N10O4 and a molecular weight of 734.66 g/mol. Its IUPAC name is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID159938059
Molecular FormulaC32H32F6N10O4
Molecular Weight734.66 g/mol
Exact Mass734.25
IUPAC Name1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)nn1.O=C(O)c1cn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)nn1
InChIInChI=1S/C17H18F3N5O2.C15H14F3N5O2/c1-2-27-16(26)14-9-25(23-22-14)8-12-5-21-15(4-13(12)17(18,19)20)24-6-10-3-11(10)7-24;16-15(17,18)11-2-13(22-4-8-1-9(8)5-22)19-3-10(11)6-23-7-12(14(24)25)20-21-23/h4-5,9-11H,2-3,6-8H2,1H3;2-3,7-9H,1,4-6H2,(H,24,25)
InChIKeyOANBERDPTRIUKW-UHFFFAOYSA-N
XLogP4.27
TPSA157.28 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.66
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate with MolForge

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Related Compounds

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 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]triazole-4-carboxylate
CID 140932715
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
CID 156825885
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate
CID 156826325
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate
CID 156826582
3-(Azidomethyl)-6-fluoro-2-methylpyridine;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-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate;(6-fluoro-2-methyl-3-pyridinyl)methanol
CID 157953902
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate
CID 158718268
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 159229844
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 160086146
Lithium;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 160123332
Lithium;1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate;methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 160167765

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The IUPAC name of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate (CID 159938059) is 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate.
What is the SMILES notation for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The canonical SMILES for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)nn1.O=C(O)c1cn(Cc2cnc(N3CC4CC4C3)cc2C(F)(F)F)nn1.
What is the InChIKey of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is OANBERDPTRIUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N5O2.C15H14F3N5O2/c1-2-27-16(26)14-9-25(23-22-14)8-12-5-21-15(4-13(12)17(18,19)20)24-6-10-3-11(10)7-24;16-15(17,18)11-2-13(22-4-8-1-9(8)5-22)19-3-10(11)6-23-7-12(14(24)25)20-21-23/h4-5,9-11H,2-3,6-8H2,1H3;2-3,7-9H,1,4-6H2,(H,24,25).
What are the key properties of 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate?
1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 734.66 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid;ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-4-(trifluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 159938059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).