ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate

C24H36F2N4O3 — CID 156826182

IUPACethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate
SMILESCC.CCOC(=O)c1cc(C(O)c2ccc(N3CC(C)C(F)(F)C3)nc2CC)nn1C(C)C
InChIInChI=1S/C22H30F2N4O3.C2H6/c1-6-16-15(8-9-19(25-16)27-11-14(5)22(23,24)12-27)20(29)17-10-18(21(30)31-7-2)28(26-17)13(3)4;1-2/h8-10,13-14,20,29H,6-7,11-12H2,1-5H3;1-2H3
InChIKeyUCUOYNZCIPNULZ-UHFFFAOYSA-N
MW466.57 g/mol
LogP4.80
Rot. Bonds7

About ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate

ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate (PubChem CID 156826182) has the molecular formula C24H36F2N4O3 and a molecular weight of 466.57 g/mol. Its IUPAC name is ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate
PubChem CID156826182
Molecular FormulaC24H36F2N4O3
Molecular Weight466.57 g/mol
Exact Mass466.28
IUPAC Nameethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate
SMILESCC.CCOC(=O)c1cc(C(O)c2ccc(N3CC(C)C(F)(F)C3)nc2CC)nn1C(C)C
InChIInChI=1S/C22H30F2N4O3.C2H6/c1-6-16-15(8-9-19(25-16)27-11-14(5)22(23,24)12-27)20(29)17-10-18(21(30)31-7-2)28(26-17)13(3)4;1-2/h8-10,13-14,20,29H,6-7,11-12H2,1-5H3;1-2H3
InChIKeyUCUOYNZCIPNULZ-UHFFFAOYSA-N
XLogP4.80
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid
CID 156825946
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
3-[[6-(3,3-Difluoro-4-methylpyrrolidin-1-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
CID 156826099
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
Ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate
CID 156826183
Ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
CID 156826230
3-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]-hydroxymethyl]-1-methylpyrazole-5-carboxylic acid
CID 156826320
Ethyl 3-[(6-fluoro-2-methyl-3-pyridinyl)-hydroxymethyl]-1-methylpyrazole-5-carboxylate
CID 156826413
3-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-methylpyrazole-5-carboxylic acid
CID 156826455
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
3-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid
CID 156826539
3-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-propan-2-ylpyrazole-5-carboxylic acid
CID 156826577

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate?
The IUPAC name of ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate (CID 156826182) is ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate.
What is the SMILES notation for ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate?
The canonical SMILES for ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate is CC.CCOC(=O)c1cc(C(O)c2ccc(N3CC(C)C(F)(F)C3)nc2CC)nn1C(C)C.
What is the InChIKey of ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate?
The InChIKey is UCUOYNZCIPNULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2N4O3.C2H6/c1-6-16-15(8-9-19(25-16)27-11-14(5)22(23,24)12-27)20(29)17-10-18(21(30)31-7-2)28(26-17)13(3)4;1-2/h8-10,13-14,20,29H,6-7,11-12H2,1-5H3;1-2H3.
What are the key properties of ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate?
ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate has a molecular weight of 466.57 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 3-[[6-(3,3-difluoro-4-methylpyrrolidin-1-yl)-2-ethyl-3-pyridinyl]-hydroxymethyl]-1-propan-2-ylpyrazole-5-carboxylate is sourced from PubChem (CID 156826182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).