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

C22H26F2N4O3 — CID 165179340

IUPACethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-prop-1-en-2-ylpyrazole-5-carboxylate
SMILESC=C(C)n1nc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)cc1C(=O)OCC
InChIInChI=1S/C22H26F2N4O3/c1-5-16-13(7-8-19(25-16)27-10-14-15(11-27)22(14,23)24)20(29)17-9-18(21(30)31-6-2)28(26-17)12(3)4/h7-9,14-15,20,29H,3,5-6,10-11H2,1-2,4H3
InChIKeyWUUOYCKDNMZHMW-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.29
Rot. Bonds7

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

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-prop-1-en-2-ylpyrazole-5-carboxylate (PubChem CID 165179340) has the molecular formula C22H26F2N4O3 and a molecular weight of 432.47 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-prop-1-en-2-ylpyrazole-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-prop-1-en-2-ylpyrazole-5-carboxylate
PubChem CID165179340
Molecular FormulaC22H26F2N4O3
Molecular Weight432.47 g/mol
Exact Mass432.20
IUPAC Nameethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-prop-1-en-2-ylpyrazole-5-carboxylate
SMILESC=C(C)n1nc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)cc1C(=O)OCC
InChIInChI=1S/C22H26F2N4O3/c1-5-16-13(7-8-19(25-16)27-10-14-15(11-27)22(14,23)24)20(29)17-9-18(21(30)31-6-2)28(26-17)12(3)4/h7-9,14-15,20,29H,3,5-6,10-11H2,1-2,4H3
InChIKeyWUUOYCKDNMZHMW-UHFFFAOYSA-N
XLogP3.29
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-prop-1-en-2-ylpyrazole-5-carboxylate with MolForge

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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-prop-1-en-2-ylpyrazole-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-prop-1-en-2-ylpyrazole-5-carboxylate (CID 165179340) is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-prop-1-en-2-ylpyrazole-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-prop-1-en-2-ylpyrazole-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-prop-1-en-2-ylpyrazole-5-carboxylate is C=C(C)n1nc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)cc1C(=O)OCC.
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-prop-1-en-2-ylpyrazole-5-carboxylate?
The InChIKey is WUUOYCKDNMZHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O3/c1-5-16-13(7-8-19(25-16)27-10-14-15(11-27)22(14,23)24)20(29)17-9-18(21(30)31-6-2)28(26-17)12(3)4/h7-9,14-15,20,29H,3,5-6,10-11H2,1-2,4H3.
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-prop-1-en-2-ylpyrazole-5-carboxylate?
ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-prop-1-en-2-ylpyrazole-5-carboxylate has a molecular weight of 432.47 g/mol, XLogP of 3.29, 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-prop-1-en-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 165179340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).