3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide

C28H30N6O2 — CID 122584561

IUPAC3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN[C@@H](C)C4)cc3)c2c1)c1ccccc1
InChIInChI=1S/C28H30N6O2/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/h3-13,16,18-19,29H,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,33,35)/t18-,19?/m0/s1
InChIKeyBAIJSVMBGBSBCN-OYKVQYDMSA-N
MW482.59 g/mol
LogP4.10
Rot. Bonds6

About 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide

3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide (PubChem CID 122584561) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide
PubChem CID122584561
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide
SMILESCC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN[C@@H](C)C4)cc3)c2c1)c1ccccc1
InChIInChI=1S/C28H30N6O2/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/h3-13,16,18-19,29H,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,33,35)/t18-,19?/m0/s1
InChIKeyBAIJSVMBGBSBCN-OYKVQYDMSA-N
XLogP4.10
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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-(3-methylpiperazin-1-yl)benzoyl]amino]-N-(1-thiophen-2-ylpropyl)-1H-indazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 122584391
3-benzamido-1H-indazole-5-carboxylic acid
CID 129093990
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-(3,5-dimethylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carbonyl]amino]-thiophen-2-ylmethyl] 2,2,2-trifluoroacetate
CID 138644275
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
N-(cyclohexylmethyl)-3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-1H-indazole-5-carboxamide
CID 122584379
3-benzamido-N-(3-hydroxyphenyl)-1H-indazole-5-carboxamide
CID 142752240
3-[[4-(2,6-dimethylmorpholin-4-yl)benzoyl]amino]-N-(1-phenylethyl)-1H-isoindole-5-carboxamide
CID 162137605

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide?
The IUPAC name of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide (CID 122584561) is 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide.
What is the SMILES notation for 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide?
The canonical SMILES for 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide is CC(NC(=O)c1ccc2[nH]nc(NC(=O)c3ccc(N4CCN[C@@H](C)C4)cc3)c2c1)c1ccccc1.
What is the InChIKey of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide?
The InChIKey is BAIJSVMBGBSBCN-OYKVQYDMSA-N. The full InChI is InChI=1S/C28H30N6O2/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/h3-13,16,18-19,29H,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,33,35)/t18-,19?/m0/s1.
What are the key properties of 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide?
3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3S)-3-methylpiperazin-1-yl]benzoyl]amino]-N-(1-phenylethyl)-1H-indazole-5-carboxamide is sourced from PubChem (CID 122584561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).