1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid

C18H20F2N4O2 — CID 156826583

IUPAC1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid
SMILESCCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cnc(C(=O)O)c1
InChIInChI=1S/C18H20F2N4O2/c1-2-3-14-11(6-23-9-15(17(25)26)21-10-23)4-5-16(22-14)24-7-12-13(8-24)18(12,19)20/h4-5,9-10,12-13H,2-3,6-8H2,1H3,(H,25,26)
InChIKeyXWSDIZALNPCYCZ-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.68
Rot. Bonds6

About 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid

1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid (PubChem CID 156826583) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid
PubChem CID156826583
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid
SMILESCCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cnc(C(=O)O)c1
InChIInChI=1S/C18H20F2N4O2/c1-2-3-14-11(6-23-9-15(17(25)26)21-10-23)4-5-16(22-14)24-7-12-13(8-24)18(12,19)20/h4-5,9-10,12-13H,2-3,6-8H2,1H3,(H,25,26)
InChIKeyXWSDIZALNPCYCZ-UHFFFAOYSA-N
XLogP2.68
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid (CID 156826583) is 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid is CCCc1nc(N2CC3C(C2)C3(F)F)ccc1Cn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
The InChIKey is XWSDIZALNPCYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-2-3-14-11(6-23-9-15(17(25)26)21-10-23)4-5-16(22-14)24-7-12-13(8-24)18(12,19)20/h4-5,9-10,12-13H,2-3,6-8H2,1H3,(H,25,26).
What are the key properties of 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid?
1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid has a molecular weight of 362.38 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-propyl-3-pyridinyl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 156826583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).