lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride

C22H24FLiN4O2 — CID 173047522

IUPAClithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride
SMILESO=C(O)c1c(-c2ccc(F)cc2)ccc2n[nH]c(CNC3CN4CCC3CC4)c12.[H-].[Li+]
InChIInChI=1S/C22H23FN4O2.Li.H/c23-15-3-1-13(2-4-15)16-5-6-17-21(20(16)22(28)29)18(26-25-17)11-24-19-12-27-9-7-14(19)8-10-27;;/h1-6,14,19,24H,7-12H2,(H,25,26)(H,28,29);;/q;+1;-1
InChIKeyOSZCBGOIAGQJDW-UHFFFAOYSA-N
MW402.40 g/mol
LogP0.37
Rot. Bonds5

About lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride

lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride (PubChem CID 173047522) has the molecular formula C22H24FLiN4O2 and a molecular weight of 402.40 g/mol. Its IUPAC name is lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride.

Molecular Properties

Compound Namelithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride
PubChem CID173047522
Molecular FormulaC22H24FLiN4O2
Molecular Weight402.40 g/mol
Exact Mass402.20
IUPAC Namelithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride
SMILESO=C(O)c1c(-c2ccc(F)cc2)ccc2n[nH]c(CNC3CN4CCC3CC4)c12.[H-].[Li+]
InChIInChI=1S/C22H23FN4O2.Li.H/c23-15-3-1-13(2-4-15)16-5-6-17-21(20(16)22(28)29)18(26-25-17)11-24-19-12-27-9-7-14(19)8-10-27;;/h1-6,14,19,24H,7-12H2,(H,25,26)(H,28,29);;/q;+1;-1
InChIKeyOSZCBGOIAGQJDW-UHFFFAOYSA-N
XLogP0.37
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride with MolForge

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Related Compounds

3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-propan-2-yl-2H-indazole-4-carboxylic acid
CID 67117036
methyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
CID 66898834
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(4-fluorophenyl)-1H-pyrrole-2-carboxamide
CID 18181918
3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772190
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 66772192
benzyl 3-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-2H-indazole-4-carboxylate
CID 69041807
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1,5-dimethylindazole-4-carboxylic acid
CID 67117299
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350
2-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-pyridin-2-ylphenol
CID 135908043
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262
lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride
CID 173016688

Frequently Asked Questions

What is the IUPAC name of lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride?
The IUPAC name of lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride (CID 173047522) is lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride.
What is the SMILES notation for lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride?
The canonical SMILES for lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride is O=C(O)c1c(-c2ccc(F)cc2)ccc2n[nH]c(CNC3CN4CCC3CC4)c12.[H-].[Li+].
What is the InChIKey of lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride?
The InChIKey is OSZCBGOIAGQJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2.Li.H/c23-15-3-1-13(2-4-15)16-5-6-17-21(20(16)22(28)29)18(26-25-17)11-24-19-12-27-9-7-14(19)8-10-27;;/h1-6,14,19,24H,7-12H2,(H,25,26)(H,28,29);;/q;+1;-1.
What are the key properties of lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride?
lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride has a molecular weight of 402.40 g/mol, XLogP of 0.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride is sourced from PubChem (CID 173047522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).