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

C18H20F2N4O2 — CID 140932732

IUPACethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c1
InChIInChI=1S/C18H20F2N4O2/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/h4-6,8,14-15H,3,7,9-10H2,1-2H3
InChIKeyGQLSLBGWIFSJMU-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.51
Rot. Bonds5

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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate (PubChem CID 140932732) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 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.

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
PubChem CID140932732
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Nameethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)c1
InChIInChI=1S/C18H20F2N4O2/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/h4-6,8,14-15H,3,7,9-10H2,1-2H3
InChIKeyGQLSLBGWIFSJMU-UHFFFAOYSA-N
XLogP2.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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?
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 (CID 140932732) is ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-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?
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 is 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?
The InChIKey is GQLSLBGWIFSJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2/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/h4-6,8,14-15H,3,7,9-10H2,1-2H3.
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-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate has a molecular weight of 362.38 g/mol, XLogP of 2.51, 5 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-methyl-3-pyridinyl]methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 140932732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).