3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid

C22H23FN4O2 — CID 66772192

IUPAC3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-15-4-6-16(7-5-15)27-20-3-1-2-17(22(28)29)21(20)18(25-27)12-24-19-13-26-10-8-14(19)9-11-26/h1-7,14,19,24H,8-13H2,(H,28,29)
InChIKeyYZNCAODNXASSAK-UHFFFAOYSA-N
MW394.45 g/mol
LogP3.05
Rot. Bonds5

About 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid

3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid (PubChem CID 66772192) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
PubChem CID66772192
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC Name3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O2/c23-15-4-6-16(7-5-15)27-20-3-1-2-17(22(28)29)21(20)18(25-27)12-24-19-13-26-10-8-14(19)9-11-26/h1-7,14,19,24H,8-13H2,(H,28,29)
InChIKeyYZNCAODNXASSAK-UHFFFAOYSA-N
XLogP3.05
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-benzylindazole-4-carboxylic acid
CID 66772486
lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-benzylindazole-4-carboxylic acid;hydride
CID 173016688
3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-(2-methylpropyl)indazole-4-carboxylic acid
CID 66772598
lithium 3-[[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]amino]methyl]-1-ethylindazole-4-carboxylate
CID 66772130
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]amino]ethyl]-2-methylbenzimidazole-4-carboxylic acid
CID 70896215
lithium;3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-5-(4-fluorophenyl)-2H-indazole-4-carboxylic acid;hydride
CID 173047522
3-bromo-1-(4-fluorophenyl)indazole-4-carboxylic acid;1-methyl-4-[(sulfamoylamino)methyl]benzene
CID 66917057
(3S)-N-[(2-chloro-6-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 834291
1-(4-fluorophenyl)indazole-4-carboxylic acid
CID 58138774
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]benzamide
CID 43180262
N-[(2-bromo-4-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199350

Frequently Asked Questions

What is the IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
The IUPAC name of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid (CID 66772192) is 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid.
What is the SMILES notation for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
The canonical SMILES for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid is O=C(O)c1cccc2c1c(CNC1CN3CCC1CC3)nn2-c1ccc(F)cc1.
What is the InChIKey of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
The InChIKey is YZNCAODNXASSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c23-15-4-6-16(7-5-15)27-20-3-1-2-17(22(28)29)21(20)18(25-27)12-24-19-13-26-10-8-14(19)9-11-26/h1-7,14,19,24H,8-13H2,(H,28,29).
What are the key properties of 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid?
3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-1-(4-fluorophenyl)indazole-4-carboxylic acid is sourced from PubChem (CID 66772192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).