ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

C18H18F4N4O2 — CID 156825847

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(F)F)c1
InChIInChI=1S/C18H18F4N4O2/c1-2-28-17(27)11-5-23-26(7-11)6-10-3-4-14(24-15(10)16(19)20)25-8-12-13(9-25)18(12,21)22/h3-5,7,12-13,16H,2,6,8-9H2,1H3
InChIKeyXURWNALWOKBARU-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.14
Rot. Bonds6

About ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 156825847) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID156825847
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(F)F)c1
InChIInChI=1S/C18H18F4N4O2/c1-2-28-17(27)11-5-23-26(7-11)6-10-3-4-14(24-15(10)16(19)20)25-8-12-13(9-25)18(12,21)22/h3-5,7,12-13,16H,2,6,8-9H2,1H3
InChIKeyXURWNALWOKBARU-UHFFFAOYSA-N
XLogP3.14
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-1-[5-(trifluoromethyl)pyridin-2-yl]-1H-pyrazole-4-carboxylate
CID 722162
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(phenethylamino)pyrimidine-5-carboxylate
CID 663159
Ethyl 2-(3,5-dimethylpyrazol-1-yl)-4-(4-methylanilino)pyrimidine-5-carboxylate
CID 1891364
Ethyl 4-(benzylamino)-2-(3,5-dimethylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 662954
Ethyl 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 719983
US10829492, Example 38
CID 134480630
ethyl 5-(1,3-dimethyl-1H-pyrazol-4-yl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1259796
ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 2765903
ethyl 5-amino-1-(4-methylpyridin-2-yl)-1H-pyrazole-4-carboxylate
CID 24253020
Ethyl 1-[4-(1-pyridin-2-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139532537
Ethyl 5-(4-fluorophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1110971
Ethyl 7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 3626150

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 156825847) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C(F)F)c1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is XURWNALWOKBARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-2-28-17(27)11-5-23-26(7-11)6-10-3-4-14(24-15(10)16(19)20)25-8-12-13(9-25)18(12,21)22/h3-5,7,12-13,16H,2,6,8-9H2,1H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 398.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 156825847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).