3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid

C18H20F2N4O2 — CID 156826539

IUPAC3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid
SMILESCCn1nc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C18H20F2N4O2/c1-3-24-15(17(25)26)7-12(22-24)6-11-4-5-16(21-10(11)2)23-8-13-14(9-23)18(13,19)20/h4-5,7,13-14H,3,6,8-9H2,1-2H3,(H,25,26)
InChIKeyLHQTXSCMGNNXJE-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.60
Rot. Bonds5

About 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid

3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid (PubChem CID 156826539) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid
PubChem CID156826539
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid
SMILESCCn1nc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)cc1C(=O)O
InChIInChI=1S/C18H20F2N4O2/c1-3-24-15(17(25)26)7-12(22-24)6-11-4-5-16(21-10(11)2)23-8-13-14(9-23)18(13,19)20/h4-5,7,13-14H,3,6,8-9H2,1-2H3,(H,25,26)
InChIKeyLHQTXSCMGNNXJE-UHFFFAOYSA-N
XLogP2.60
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid?
The IUPAC name of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid (CID 156826539) is 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid?
The canonical SMILES for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid is CCn1nc(Cc2ccc(N3CC4C(C3)C4(F)F)nc2C)cc1C(=O)O.
What is the InChIKey of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid?
The InChIKey is LHQTXSCMGNNXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-3-24-15(17(25)26)7-12(22-24)6-11-4-5-16(21-10(11)2)23-8-13-14(9-23)18(13,19)20/h4-5,7,13-14H,3,6,8-9H2,1-2H3,(H,25,26).
What are the key properties of 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid?
3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methyl-3-pyridinyl]methyl]-1-ethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 156826539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).