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

C22H28F2N4O3 — CID 156825986

IUPACethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1C(C)C
InChIInChI=1S/C22H28F2N4O3/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/h7-9,12,14-15,20,29H,5-6,10-11H2,1-4H3
InChIKeyWMIVPJBPKOUPBK-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.38
Rot. Bonds7

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

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 156825986) has the molecular formula C22H28F2N4O3 and a molecular weight of 434.49 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-propan-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-propan-2-ylpyrazole-5-carboxylate
PubChem CID156825986
Molecular FormulaC22H28F2N4O3
Molecular Weight434.49 g/mol
Exact Mass434.21
IUPAC Nameethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1C(C)C
InChIInChI=1S/C22H28F2N4O3/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/h7-9,12,14-15,20,29H,5-6,10-11H2,1-4H3
InChIKeyWMIVPJBPKOUPBK-UHFFFAOYSA-N
XLogP3.38
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.38
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-propan-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-propan-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-propan-2-ylpyrazole-5-carboxylate (CID 156825986) is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-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-propan-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-propan-2-ylpyrazole-5-carboxylate is CCOC(=O)c1cc(C(O)c2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1C(C)C.
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-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is WMIVPJBPKOUPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N4O3/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/h7-9,12,14-15,20,29H,5-6,10-11H2,1-4H3.
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-propan-2-ylpyrazole-5-carboxylate?
ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 434.49 g/mol, XLogP of 3.38, 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-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 156825986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).