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

C20H24F2N4O2 — CID 156826176

IUPACethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1CC
InChIInChI=1S/C20H24F2N4O2/c1-4-26-17(19(27)28-5-2)9-14(24-26)8-13-6-7-18(23-12(13)3)25-10-15-16(11-25)20(15,21)22/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3
InChIKeyFDNAEXJGEGFWNZ-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.08
Rot. Bonds6

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

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate (PubChem CID 156826176) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-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]methyl]-1-ethylpyrazole-5-carboxylate
PubChem CID156826176
Molecular FormulaC20H24F2N4O2
Molecular Weight390.43 g/mol
Exact Mass390.19
IUPAC Nameethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)nn1CC
InChIInChI=1S/C20H24F2N4O2/c1-4-26-17(19(27)28-5-2)9-14(24-26)8-13-6-7-18(23-12(13)3)25-10-15-16(11-25)20(15,21)22/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3
InChIKeyFDNAEXJGEGFWNZ-UHFFFAOYSA-N
XLogP3.08
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]methyl]-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]methyl]-1-ethylpyrazole-5-carboxylate (CID 156826176) is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-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]methyl]-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]methyl]-1-ethylpyrazole-5-carboxylate is CCOC(=O)c1cc(Cc2ccc(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]methyl]-1-ethylpyrazole-5-carboxylate?
The InChIKey is FDNAEXJGEGFWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-4-26-17(19(27)28-5-2)9-14(24-26)8-13-6-7-18(23-12(13)3)25-10-15-16(11-25)20(15,21)22/h6-7,9,15-16H,4-5,8,10-11H2,1-3H3.
What are the key properties of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate?
ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate has a molecular weight of 390.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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]methyl]-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 156826176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).