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

C18H21F2N5O2 — CID 156826582

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1
InChIInChI=1S/C18H21F2N5O2/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/h5-6,10,12-13H,3-4,7-9H2,1-2H3
InChIKeyPPAOVWGPXLGTAN-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.16
Rot. Bonds6

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 156826582) has the molecular formula C18H21F2N5O2 and a molecular weight of 377.40 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID156826582
Molecular FormulaC18H21F2N5O2
Molecular Weight377.40 g/mol
Exact Mass377.17
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1
InChIInChI=1S/C18H21F2N5O2/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/h5-6,10,12-13H,3-4,7-9H2,1-2H3
InChIKeyPPAOVWGPXLGTAN-UHFFFAOYSA-N
XLogP2.16
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-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-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate (CID 156826582) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-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-ethyl-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-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is PPAOVWGPXLGTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N5O2/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/h5-6,10,12-13H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.16, 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-ethyl-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 156826582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).