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

C19H20F2N4O2 — CID 156825904

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESC=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)cn1
InChIInChI=1S/C19H20F2N4O2/c1-3-16-12(8-25-9-13(7-22-25)18(26)27-4-2)5-6-17(23-16)24-10-14-15(11-24)19(14,20)21/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3
InChIKeyCSAMUIYXMMSGOT-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.85
Rot. Bonds6

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 156825904) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 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]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID156825904
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESC=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)cn1
InChIInChI=1S/C19H20F2N4O2/c1-3-16-12(8-25-9-13(7-22-25)18(26)27-4-2)5-6-17(23-16)24-10-14-15(11-24)19(14,20)21/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3
InChIKeyCSAMUIYXMMSGOT-UHFFFAOYSA-N
XLogP2.85
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-ethenyl-3-pyridinyl]methyl]pyrazole-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]pyrazole-4-carboxylate (CID 156825904) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-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]pyrazole-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]pyrazole-4-carboxylate is C=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)cn1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is CSAMUIYXMMSGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c1-3-16-12(8-25-9-13(7-22-25)18(26)27-4-2)5-6-17(23-16)24-10-14-15(11-24)19(14,20)21/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3.
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]pyrazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 374.39 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]pyrazole-4-carboxylate is sourced from PubChem (CID 156825904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).