ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate

C21H26F2N4O3 — CID 156826467

IUPACethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1CC
InChIInChI=1S/C21H26F2N4O3/c1-4-15-12(7-8-18(24-15)26-10-13-14(11-26)21(13,22)23)19(28)16-9-17(20(29)30-6-3)27(5-2)25-16/h7-9,13-14,19,28H,4-6,10-11H2,1-3H3
InChIKeyFGIUQWFYKWDSLV-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.82
Rot. Bonds7

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

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate (PubChem CID 156826467) has the molecular formula C21H26F2N4O3 and a molecular weight of 420.46 g/mol. Its IUPAC name is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate
PubChem CID156826467
Molecular FormulaC21H26F2N4O3
Molecular Weight420.46 g/mol
Exact Mass420.20
IUPAC Nameethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1CC
InChIInChI=1S/C21H26F2N4O3/c1-4-15-12(7-8-18(24-15)26-10-13-14(11-26)21(13,22)23)19(28)16-9-17(20(29)30-6-3)27(5-2)25-16/h7-9,13-14,19,28H,4-6,10-11H2,1-3H3
InChIKeyFGIUQWFYKWDSLV-UHFFFAOYSA-N
XLogP2.82
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate (CID 156826467) is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1CC.
What is the InChIKey of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate?
The InChIKey is FGIUQWFYKWDSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O3/c1-4-15-12(7-8-18(24-15)26-10-13-14(11-26)21(13,22)23)19(28)16-9-17(20(29)30-6-3)27(5-2)25-16/h7-9,13-14,19,28H,4-6,10-11H2,1-3H3.
What are the key properties of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate?
ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate has a molecular weight of 420.46 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 156826467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).