N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

C27H27Cl2N5O3 — CID 118893647

IUPACN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1Cl
InChIInChI=1S/C27H27Cl2N5O3/c1-33-10-12-34(13-11-33)18-7-4-16(5-8-18)27(35)30-26-19-9-6-17(14-20(19)31-32-26)23-24(28)21(36-2)15-22(37-3)25(23)29/h4-9,14-15H,10-13H2,1-3H3,(H2,30,31,32,35)
InChIKeyRBMWCFYMBVLYGJ-UHFFFAOYSA-N
MW540.45 g/mol
LogP5.56
Rot. Bonds6

About N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide

N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 118893647) has the molecular formula C27H27Cl2N5O3 and a molecular weight of 540.45 g/mol. Its IUPAC name is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
PubChem CID118893647
Molecular FormulaC27H27Cl2N5O3
Molecular Weight540.45 g/mol
Exact Mass539.15
IUPAC NameN-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1Cl
InChIInChI=1S/C27H27Cl2N5O3/c1-33-10-12-34(13-11-33)18-7-4-16(5-8-18)27(35)30-26-19-9-6-17(14-20(19)31-32-26)23-24(28)21(36-2)15-22(37-3)25(23)29/h4-9,14-15H,10-13H2,1-3H3,(H2,30,31,32,35)
InChIKeyRBMWCFYMBVLYGJ-UHFFFAOYSA-N
XLogP5.56
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.45
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Segigratinib
CID 118893637
4-(4-ethylpiperazin-1-yl)-N-[6-(2-fluoro-3-methoxyphenyl)-1H-indazol-3-yl]benzamide
CID 91827382
US10562900, Example 63
CID 118893305
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 118893306
US10562900, Example 65
CID 118893337
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzamide
CID 141462235
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-methylsulfonylpiperazin-1-yl)benzamide
CID 141462239
4-(4-acetylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
CID 141462247
4-(4-cyclobutylpiperazin-1-yl)-N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]benzamide
CID 141462250
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-pyrazolo[5,4-b]pyridin-3-yl]-4-(4-prop-2-enylpiperazin-1-yl)benzamide
CID 141462277
4-(4-Ethylpiperazin-1-Yl)-N-[6-(3-Methoxyphenyl)-2h-Indazol-3-Yl]benzamide
CID 91801169
US10562900, Example 70
CID 118893320

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide (CID 118893647) is N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C)CC5)cc4)n[nH]c3c2)c1Cl.
What is the InChIKey of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RBMWCFYMBVLYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N5O3/c1-33-10-12-34(13-11-33)18-7-4-16(5-8-18)27(35)30-26-19-9-6-17(14-20(19)31-32-26)23-24(28)21(36-2)15-22(37-3)25(23)29/h4-9,14-15H,10-13H2,1-3H3,(H2,30,31,32,35).
What are the key properties of N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide?
N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 540.45 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-1H-indazol-3-yl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 118893647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).