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

C30H31F3N6O4 — CID 122584267

IUPAC3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN[C@H](C)C4)cc3)c2c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O2.C2HF3O2/c1-18-17-34(15-14-29-18)23-11-8-21(9-12-23)27(35)31-26-24-16-22(10-13-25(24)32-33-26)28(36)30-19(2)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,16,18-19,29H,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,33,35);(H,6,7)/t18-,19?;/m1./s1
InChIKeyHQOXHFSDECSIDZ-KIKMZWSBSA-N
MW596.61 g/mol
LogP4.74
Rot. Bonds6

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

3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 122584267) has the molecular formula C30H31F3N6O4 and a molecular weight of 596.61 g/mol. Its IUPAC name is 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID122584267
Molecular FormulaC30H31F3N6O4
Molecular Weight596.61 g/mol
Exact Mass596.24
IUPAC Name3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN[C@H](C)C4)cc3)c2c1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H30N6O2.C2HF3O2/c1-18-17-34(15-14-29-18)23-11-8-21(9-12-23)27(35)31-26-24-16-22(10-13-25(24)32-33-26)28(36)30-19(2)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,16,18-19,29H,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,33,35);(H,6,7)/t18-,19?;/m1./s1
InChIKeyHQOXHFSDECSIDZ-KIKMZWSBSA-N
XLogP4.74
TPSA139.45 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.61
LogP ≤ 54.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide
CID 122584561
3-[[4-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584391
[[[3-[[4-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate
CID 138644275
N-(1-phenylethyl)-3-[(4-piperazin-1-ylbenzoyl)amino]-1H-isoindole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 162080694
3-benzamido-1H-indazole-5-carboxylic acid
CID 129093990
N-[6-(2,6-difluoro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(3-methylpiperazin-1-yl)benzamide
CID 153406241
N-(3-methylbutyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584307
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-[(4-morpholin-4-ylbenzoyl)amino]-1H-indazole-5-carbonyl]amino]-(2H-triazol-4-yl)methyl] 2,2,2-trifluoroacetate
CID 138644240
N-[5-(piperidine-1-carbonyl)-1H-indazol-3-yl]benzamide
CID 129094014
N-(1-phenylethyl)-4-(4-propan-2-ylpiperazin-1-yl)benzamide
CID 48732576
N-(5-hydroxy-1H-indazol-3-yl)benzamide
CID 45086916

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 122584267) is 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN[C@H](C)C4)cc3)c2c1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HQOXHFSDECSIDZ-KIKMZWSBSA-N. The full InChI is InChI=1S/C28H30N6O2.C2HF3O2/c1-18-17-34(15-14-29-18)23-11-8-21(9-12-23)27(35)31-26-24-16-22(10-13-25(24)32-33-26)28(36)30-19(2)20-6-4-3-5-7-20;3-2(4,5)1(6)7/h3-13,16,18-19,29H,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,33,35);(H,6,7)/t18-,19?;/m1./s1.
What are the key properties of 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid?
3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 596.61 g/mol, XLogP of 4.74, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3R)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 122584267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).