2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

C23H26F6N4O7 — CID 173210178

IUPAC2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C1CCCCC1N1CCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C19H24N4O3.2C2HF3O2/c24-18(17-13-5-1-3-7-15(13)20-21-17)23-11-9-22(10-12-23)16-8-4-2-6-14(16)19(25)26;2*3-2(4,5)1(6)7/h1,3,5,7,14,16H,2,4,6,8-12H2,(H,20,21)(H,25,26);2*(H,6,7)
InChIKeyRYMLBFSIYDIFHD-UHFFFAOYSA-N
MW584.47 g/mol
LogP3.23
Rot. Bonds3

About 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)

2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 173210178) has the molecular formula C23H26F6N4O7 and a molecular weight of 584.47 g/mol. Its IUPAC name is 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID173210178
Molecular FormulaC23H26F6N4O7
Molecular Weight584.47 g/mol
Exact Mass584.17
IUPAC Name2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C1CCCCC1N1CCN(C(=O)c2n[nH]c3ccccc23)CC1
InChIInChI=1S/C19H24N4O3.2C2HF3O2/c24-18(17-13-5-1-3-7-15(13)20-21-17)23-11-9-22(10-12-23)16-8-4-2-6-14(16)19(25)26;2*3-2(4,5)1(6)7/h1,3,5,7,14,16H,2,4,6,8-12H2,(H,20,21)(H,25,26);2*(H,6,7)
InChIKeyRYMLBFSIYDIFHD-UHFFFAOYSA-N
XLogP3.23
TPSA164.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.47
LogP ≤ 53.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

[4-(1H-indazole-3-carbonyl)piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 170858800
(4-cyclopropyl-1,4-diazepan-1-yl)-(1H-indazol-3-yl)methanone
CID 49077810
1-[4-[(4S,5S)-5-hydroxy-1-(1H-indazole-3-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110158896
1H-indazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 90772263
1H-indazol-3-yl-(4-phenylpiperazin-1-yl)methanone
CID 7595065
(2R)-2-(4-benzoylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 59992050
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(1H-indazol-3-yl)methanone
CID 11715985
1H-indazol-3-yl-(4-phenylpiperidin-1-yl)methanone
CID 143724811
trans-(1R,2R)-2-(4-phenylmethoxycarbonylpiperazin-1-yl)cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 173210055
[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]-(1H-indazol-3-yl)methanone
CID 31909611
1H-indazol-3-yl-[4-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]piperazin-1-yl]methanone
CID 95706821
[4-(hydroxymethyl)piperidin-1-yl]-(1H-indazol-3-yl)methanone
CID 54878386

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) (CID 173210178) is 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C1CCCCC1N1CCN(C(=O)c2n[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RYMLBFSIYDIFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3.2C2HF3O2/c24-18(17-13-5-1-3-7-15(13)20-21-17)23-11-9-22(10-12-23)16-8-4-2-6-14(16)19(25)26;2*3-2(4,5)1(6)7/h1,3,5,7,14,16H,2,4,6,8-12H2,(H,20,21)(H,25,26);2*(H,6,7).
What are the key properties of 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid)?
2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 584.47 g/mol, XLogP of 3.23, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indazole-3-carbonyl)piperazin-1-yl]cyclohexane-1-carboxylic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 173210178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).