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

C17H18F2N4O2 — CID 156826286

IUPACethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)cn2)c1
InChIInChI=1S/C17H18F2N4O2/c1-2-25-16(24)11-5-21-23(7-11)8-12-3-4-13(6-20-12)22-9-14-15(10-22)17(14,18)19/h3-7,14-15H,2,8-10H2,1H3
InChIKeyGBJAQMVHQXLLDC-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.20
Rot. Bonds5

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

ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 156826286) has the molecular formula C17H18F2N4O2 and a molecular weight of 348.35 g/mol. Its IUPAC name is ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID156826286
Molecular FormulaC17H18F2N4O2
Molecular Weight348.35 g/mol
Exact Mass348.14
IUPAC Nameethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)cn2)c1
InChIInChI=1S/C17H18F2N4O2/c1-2-25-16(24)11-5-21-23(7-11)8-12-3-4-13(6-20-12)22-9-14-15(10-22)17(14,18)19/h3-7,14-15H,2,8-10H2,1H3
InChIKeyGBJAQMVHQXLLDC-UHFFFAOYSA-N
XLogP2.20
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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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]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate (CID 156826286) is ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-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]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)cn2)c1.
What is the InChIKey of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is GBJAQMVHQXLLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N4O2/c1-2-25-16(24)11-5-21-23(7-11)8-12-3-4-13(6-20-12)22-9-14-15(10-22)17(14,18)19/h3-7,14-15H,2,8-10H2,1H3.
What are the key properties of ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 348.35 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 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]pyrazole-4-carboxylate is sourced from PubChem (CID 156826286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).