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

C32H34F4N6O3 — CID 159382394

IUPAC[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESC=Cc1nc(N2CC3C(C2)C3(F)F)ccc1CO.C=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)cn1
InChIInChI=1S/C19H20F2N4O2.C13H14F2N2O/c1-3-16-12(8-25-9-13(7-22-25)18(26)27-4-2)5-6-17(23-16)24-10-14-15(11-24)19(14,20)21;1-2-11-8(7-18)3-4-12(16-11)17-5-9-10(6-17)13(9,14)15/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3;2-4,9-10,18H,1,5-7H2
InChIKeyLLBSHUZLOWRIFN-UHFFFAOYSA-N
MW626.66 g/mol
LogP4.77
Rot. Bonds9

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

[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 159382394) has the molecular formula C32H34F4N6O3 and a molecular weight of 626.66 g/mol. Its IUPAC name is [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
PubChem CID159382394
Molecular FormulaC32H34F4N6O3
Molecular Weight626.66 g/mol
Exact Mass626.26
IUPAC Name[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESC=Cc1nc(N2CC3C(C2)C3(F)F)ccc1CO.C=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)cn1
InChIInChI=1S/C19H20F2N4O2.C13H14F2N2O/c1-3-16-12(8-25-9-13(7-22-25)18(26)27-4-2)5-6-17(23-16)24-10-14-15(11-24)19(14,20)21;1-2-11-8(7-18)3-4-12(16-11)17-5-9-10(6-17)13(9,14)15/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3;2-4,9-10,18H,1,5-7H2
InChIKeyLLBSHUZLOWRIFN-UHFFFAOYSA-N
XLogP4.77
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.66
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-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

Related Compounds

Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridin-3-yl]methyl]pyrazole-4-carboxylate
CID 129097230
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
CID 135362182
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 140932729
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
CID 140932731
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]pyrazole-4-carboxylate
CID 140932732
Ethyl 1-[[6-(6-fluoro-6-methyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 142458440
Methyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]-3-methylpyrazole-4-carboxylate
CID 146392225
1-[[6-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]-3-(methoxymethyl)pyrazole-4-carboxylic acid
CID 146392447
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]methyl]-3-(difluoromethyl)pyrazole-4-carboxylate
CID 153560413
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156825847
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156825876
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156825904

Frequently Asked Questions

What is the IUPAC name of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The IUPAC name of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (CID 159382394) is [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate.
What is the SMILES notation for [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The canonical SMILES for [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is C=Cc1nc(N2CC3C(C2)C3(F)F)ccc1CO.C=Cc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cc(C(=O)OCC)cn1.
What is the InChIKey of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
The InChIKey is LLBSHUZLOWRIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2.C13H14F2N2O/c1-3-16-12(8-25-9-13(7-22-25)18(26)27-4-2)5-6-17(23-16)24-10-14-15(11-24)19(14,20)21;1-2-11-8(7-18)3-4-12(16-11)17-5-9-10(6-17)13(9,14)15/h3,5-7,9,14-15H,1,4,8,10-11H2,2H3;2-4,9-10,18H,1,5-7H2.
What are the key properties of [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate?
[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 626.66 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methanol;ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-ethenyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 159382394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).