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

C31H34F3N7O4 — CID 159586914

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(F)nc2C)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c1
InChIInChI=1S/C18H20F2N4O2.C13H14FN3O2/c1-3-26-17(25)13-6-21-24(8-13)7-12-4-5-16(22-11(12)2)23-9-14-15(10-23)18(14,19)20;1-3-19-13(18)11-6-15-17(8-11)7-10-4-5-12(14)16-9(10)2/h4-6,8,14-15H,3,7,9-10H2,1-2H3;4-6,8H,3,7H2,1-2H3
InChIKeyMJSRVFQGYJPJHQ-UHFFFAOYSA-N
MW625.65 g/mol
LogP4.46
Rot. Bonds9

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

ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate (PubChem CID 159586914) has the molecular formula C31H34F3N7O4 and a molecular weight of 625.65 g/mol. Its IUPAC name is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate
PubChem CID159586914
Molecular FormulaC31H34F3N7O4
Molecular Weight625.65 g/mol
Exact Mass625.26
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(F)nc2C)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c1
InChIInChI=1S/C18H20F2N4O2.C13H14FN3O2/c1-3-26-17(25)13-6-21-24(8-13)7-12-4-5-16(22-11(12)2)23-9-14-15(10-23)18(14,19)20;1-3-19-13(18)11-6-15-17(8-11)7-10-4-5-12(14)16-9(10)2/h4-6,8,14-15H,3,7,9-10H2,1-2H3;4-6,8H,3,7H2,1-2H3
InChIKeyMJSRVFQGYJPJHQ-UHFFFAOYSA-N
XLogP4.46
TPSA117.26 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-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-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate (CID 159586914) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-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-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-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-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(F)nc2C)c1.CCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c1.
What is the InChIKey of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate?
The InChIKey is MJSRVFQGYJPJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2.C13H14FN3O2/c1-3-26-17(25)13-6-21-24(8-13)7-12-4-5-16(22-11(12)2)23-9-14-15(10-23)18(14,19)20;1-3-19-13(18)11-6-15-17(8-11)7-10-4-5-12(14)16-9(10)2/h4-6,8,14-15H,3,7,9-10H2,1-2H3;4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate?
ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate has a molecular weight of 625.65 g/mol, XLogP of 4.46, 9 rotatable bonds, 0 hydrogen bond donors, and 11 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-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate;ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 159586914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).