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

C16H16F3N5O2 — CID 156826325

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2F)nn1
InChIInChI=1S/C16H16F3N5O2/c1-2-26-15(25)12-8-24(22-21-12)5-9-3-4-13(20-14(9)17)23-6-10-11(7-23)16(10,18)19/h3-4,8,10-11H,2,5-7H2,1H3
InChIKeyRPAJHNBHFNPHHE-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.74
Rot. Bonds5

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate (PubChem CID 156826325) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate
PubChem CID156826325
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2F)nn1
InChIInChI=1S/C16H16F3N5O2/c1-2-26-15(25)12-8-24(22-21-12)5-9-3-4-13(20-14(9)17)23-6-10-11(7-23)16(10,18)19/h3-4,8,10-11H,2,5-7H2,1H3
InChIKeyRPAJHNBHFNPHHE-UHFFFAOYSA-N
XLogP1.74
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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-fluoro-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-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate (CID 156826325) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-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-fluoro-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-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2F)nn1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate?
The InChIKey is RPAJHNBHFNPHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-2-26-15(25)12-8-24(22-21-12)5-9-3-4-13(20-14(9)17)23-6-10-11(7-23)16(10,18)19/h3-4,8,10-11H,2,5-7H2,1H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate has a molecular weight of 367.33 g/mol, XLogP of 1.74, 5 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-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate is sourced from PubChem (CID 156826325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).