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

C21H26F2N4O2 — CID 156826230

IUPACethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1CC
InChIInChI=1S/C21H26F2N4O2/c1-4-17-13(9-14-10-18(20(28)29-6-3)27(5-2)25-14)7-8-19(24-17)26-11-15-16(12-26)21(15,22)23/h7-8,10,15-16H,4-6,9,11-12H2,1-3H3
InChIKeyKJDNKXLKGKCHRW-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.33
Rot. Bonds7

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

ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate (PubChem CID 156826230) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-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-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
PubChem CID156826230
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Nameethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1CC
InChIInChI=1S/C21H26F2N4O2/c1-4-17-13(9-14-10-18(20(28)29-6-3)27(5-2)25-14)7-8-19(24-17)26-11-15-16(12-26)21(15,22)23/h7-8,10,15-16H,4-6,9,11-12H2,1-3H3
InChIKeyKJDNKXLKGKCHRW-UHFFFAOYSA-N
XLogP3.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-pyridin-2-yl-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2998819
Ethyl 3-phenyl-1-pyridin-2-ylpyrazole-5-carboxylate
CID 5223324
Methyl 1-(4,6-dimethylpyrimidin-2-yl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 9167706
Ethyl 5-cyclopropyl-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 75465305
methyl 10-cyclopropyl-2-(1,5-dimethyl-1H-pyrazol-4-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916090
Methyl 10-cyclopropyl-8-(trifluoromethyl)-2-(1,3,5-trimethyl-1H-pyrazol-4-YL)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 19916122
Methyl 10-cyclopropyl-2-(4-methylphenyl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916124
Methyl 10-cyclopropyl-2-(1,3-dimethyl-1H-pyrazol-4-YL)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 19916141
methyl 10-cyclopropyl-2-(1-ethyl-1H-pyrazol-3-yl)-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916247
Methyl 10-cyclopropyl-2-phenyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-a]pyrimidine-4-carboxylate
CID 19916270
Methyl 2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-YL)-10-methyl-8-(trifluoromethyl)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 29091010
Methyl 10-methyl-8-(trifluoromethyl)-2-(1,3,5-trimethyl-1H-pyrazol-4-YL)pyrido[2',3':3,4]pyrazolo[1,5-A]pyrimidine-4-carboxylate
CID 29091567

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]methyl]-1-ethylpyrazole-5-carboxylate?
The IUPAC name of 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) is ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-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-ethyl-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-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate is CCOC(=O)c1cc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2CC)nn1CC.
What is the InChIKey of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate?
The InChIKey is KJDNKXLKGKCHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-4-17-13(9-14-10-18(20(28)29-6-3)27(5-2)25-14)7-8-19(24-17)26-11-15-16(12-26)21(15,22)23/h7-8,10,15-16H,4-6,9,11-12H2,1-3H3.
What are the key properties of ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate?
ethyl 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 3.33, 7 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-ethyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylate is sourced from PubChem (CID 156826230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).