N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide

C27H26N6O — CID 58135490

IUPACN-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)Nc3n[nH]c4cc(-c5cccc(C#N)c5)ccc34)CC2)c1
InChIInChI=1S/C27H26N6O/c1-18-6-7-19(2)25(14-18)32-10-12-33(13-11-32)27(34)29-26-23-9-8-22(16-24(23)30-31-26)21-5-3-4-20(15-21)17-28/h3-9,14-16H,10-13H2,1-2H3,(H2,29,30,31,34)
InChIKeyBEGDYFVAMQYDMU-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.07
Rot. Bonds3

About N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide

N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide (PubChem CID 58135490) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
PubChem CID58135490
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(C)c(N2CCN(C(=O)Nc3n[nH]c4cc(-c5cccc(C#N)c5)ccc34)CC2)c1
InChIInChI=1S/C27H26N6O/c1-18-6-7-19(2)25(14-18)32-10-12-33(13-11-32)27(34)29-26-23-9-8-22(16-24(23)30-31-26)21-5-3-4-20(15-21)17-28/h3-9,14-16H,10-13H2,1-2H3,(H2,29,30,31,34)
InChIKeyBEGDYFVAMQYDMU-UHFFFAOYSA-N
XLogP5.07
TPSA88.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.55
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide (CID 58135490) is N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide is Cc1ccc(C)c(N2CCN(C(=O)Nc3n[nH]c4cc(-c5cccc(C#N)c5)ccc34)CC2)c1.
What is the InChIKey of N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide?
The InChIKey is BEGDYFVAMQYDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-18-6-7-19(2)25(14-18)32-10-12-33(13-11-32)27(34)29-26-23-9-8-22(16-24(23)30-31-26)21-5-3-4-20(15-21)17-28/h3-9,14-16H,10-13H2,1-2H3,(H2,29,30,31,34).
What are the key properties of N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide?
N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 5.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-4-(2,5-dimethylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 58135490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).