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

C18H19F2N5O2 — CID 158718268

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESC=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)nn1
InChIInChI=1S/C18H19F2N5O2/c1-3-14-11(7-25-10-15(22-23-25)17(26)27-4-2)5-6-16(21-14)24-8-12-13(9-24)18(12,19)20/h3,5-6,10,12-13H,1,4,7-9H2,2H3
InChIKeyIJPBYDMPDKBMTE-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 158718268) has the molecular formula C18H19F2N5O2 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID158718268
Molecular FormulaC18H19F2N5O2
Molecular Weight375.38 g/mol
Exact Mass375.15
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESC=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)nn1
InChIInChI=1S/C18H19F2N5O2/c1-3-14-11(7-25-10-15(22-23-25)17(26)27-4-2)5-6-16(21-14)24-8-12-13(9-24)18(12,19)20/h3,5-6,10,12-13H,1,4,7-9H2,2H3
InChIKeyIJPBYDMPDKBMTE-UHFFFAOYSA-N
XLogP2.24
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(methoxymethyl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
CID 156826459
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-propyl-3-pyridinyl]methyl]imidazole-4-carboxylate
CID 156826361
ethyl 1-[[6-(5-azaspiro[2.3]hexan-5-yl)-2-bromo-3-pyridinyl]methyl]triazole-4-carboxylate
CID 156826700
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]triazole-4-carboxylic acid
CID 156826184
ethyl 3-[[6-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-2-[(E)-2-phenylethenyl]-3-pyridinyl]methyl]-1,2-oxazole-5-carboxylate
CID 166716295
ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-formyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156825859
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]pyrazole-4-carboxylic acid
CID 156826287
1-[[2-bromo-6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide
CID 156826208
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(hydroxymethyl)-3-pyridinyl]methyl]-N-[(6R)-3-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-6-yl]triazole-4-carboxamide
CID 156826148
ethyl 1-[[3,5-bis[(4-ethoxycarbonyltriazol-1-yl)methyl]-2,4,6-triethylphenyl]methyl]triazole-4-carboxylate
CID 102226572
lithium 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 162326679

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-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-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate (CID 158718268) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-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-ethenyl-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-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate is C=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)nn1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is IJPBYDMPDKBMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O2/c1-3-14-11(7-25-10-15(22-23-25)17(26)27-4-2)5-6-16(21-14)24-8-12-13(9-24)18(12,19)20/h3,5-6,10,12-13H,1,4,7-9H2,2H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 375.38 g/mol, XLogP of 2.24, 6 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-ethenyl-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 158718268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).