3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid

C29H31F3N6O4S — CID 122584391

IUPAC3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCNC(C)C4)cc3)c2c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N6O2S.C2HF3O2/c1-3-22(24-5-4-14-36-24)29-27(35)19-8-11-23-21(15-19)25(32-31-23)30-26(34)18-6-9-20(10-7-18)33-13-12-28-17(2)16-33;3-2(4,5)1(6)7/h4-11,14-15,17,22,28H,3,12-13,16H2,1-2H3,(H,29,35)(H2,30,31,32,34);(H,6,7)
InChIKeyRIOAEQLTUQOSPV-UHFFFAOYSA-N
MW616.67 g/mol
LogP5.19
Rot. Bonds7

About 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid

3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122584391) has the molecular formula C29H31F3N6O4S and a molecular weight of 616.67 g/mol. Its IUPAC name is 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122584391
Molecular FormulaC29H31F3N6O4S
Molecular Weight616.67 g/mol
Exact Mass616.21
IUPAC Name3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCNC(C)C4)cc3)c2c1)c1cccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N6O2S.C2HF3O2/c1-3-22(24-5-4-14-36-24)29-27(35)19-8-11-23-21(15-19)25(32-31-23)30-26(34)18-6-9-20(10-7-18)33-13-12-28-17(2)16-33;3-2(4,5)1(6)7/h4-11,14-15,17,22,28H,3,12-13,16H2,1-2H3,(H,29,35)(H2,30,31,32,34);(H,6,7)
InChIKeyRIOAEQLTUQOSPV-UHFFFAOYSA-N
XLogP5.19
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.67
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584267
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide
CID 122584561
[[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate
CID 138644275
N-(3-methylbutyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584307
N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(3-methylpiperazin-1-yl)benzamide
CID 153406241
3-[(4-morpholin-4-ylbenzoyl)amino]-N-(1,2,4-oxadiazol-3-ylmethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584528
3-benzamido-1H-indazole-5-carboxylic acid
CID 129093990
[[[3-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate
CID 138644240
N-(cyclohexylmethyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584379
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-[(1R)-1-phenylpropyl]-1H-thieno[3,2-c]pyrazole-5-carboxamide
CID 11846878
4-(4-methylpiperazin-1-yl)-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
CID 46244124
3-[(2,4-dimorpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-indazole-5-carboxamide
CID 122584476

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 122584391) is 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid is CCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCNC(C)C4)cc3)c2c1)c1cccs1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RIOAEQLTUQOSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S.C2HF3O2/c1-3-22(24-5-4-14-36-24)29-27(35)19-8-11-23-21(15-19)25(32-31-23)30-26(34)18-6-9-20(10-7-18)33-13-12-28-17(2)16-33;3-2(4,5)1(6)7/h4-11,14-15,17,22,28H,3,12-13,16H2,1-2H3,(H,29,35)(H2,30,31,32,34);(H,6,7).
What are the key properties of 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 616.67 g/mol, XLogP of 5.19, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122584391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).