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

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

Launch Full Analysis

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).