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

C20H24F2N4O3 — CID 156826599

IUPACethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1CC
InChIInChI=1S/C20H24F2N4O3/c1-4-26-16(19(28)29-5-2)8-15(24-26)18(27)12-6-7-17(23-11(12)3)25-9-13-14(10-25)20(13,21)22/h6-8,13-14,18,27H,4-5,9-10H2,1-3H3
InChIKeyWLEPPUQEPUKEPU-UHFFFAOYSA-N
MW406.43 g/mol
LogP2.57
Rot. Bonds6

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

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate (PubChem CID 156826599) has the molecular formula C20H24F2N4O3 and a molecular weight of 406.43 g/mol. Its IUPAC name is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-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-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate
PubChem CID156826599
Molecular FormulaC20H24F2N4O3
Molecular Weight406.43 g/mol
Exact Mass406.18
IUPAC Nameethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1CC
InChIInChI=1S/C20H24F2N4O3/c1-4-26-16(19(28)29-5-2)8-15(24-26)18(27)12-6-7-17(23-11(12)3)25-9-13-14(10-25)20(13,21)22/h6-8,13-14,18,27H,4-5,9-10H2,1-3H3
InChIKeyWLEPPUQEPUKEPU-UHFFFAOYSA-N
XLogP2.57
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 52.57
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-methyl-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-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate (CID 156826599) is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-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-methyl-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-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1CC.
What is the InChIKey of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate?
The InChIKey is WLEPPUQEPUKEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O3/c1-4-26-16(19(28)29-5-2)8-15(24-26)18(27)12-6-7-17(23-11(12)3)25-9-13-14(10-25)20(13,21)22/h6-8,13-14,18,27H,4-5,9-10H2,1-3H3.
What are the key properties of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate?
ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate has a molecular weight of 406.43 g/mol, XLogP of 2.57, 6 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-methyl-3-pyridinyl]-hydroxymethyl]-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 156826599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).