N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide

C27H26N6O — CID 50943508

IUPACN-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3n[nH]c4cc(-c5cccc(C#N)c5)ccc34)CC2C)c1
InChIInChI=1S/C27H26N6O/c1-18-5-3-8-23(13-18)33-12-11-32(17-19(33)2)27(34)29-26-24-10-9-22(15-25(24)30-31-26)21-7-4-6-20(14-21)16-28/h3-10,13-15,19H,11-12,17H2,1-2H3,(H2,29,30,31,34)
InChIKeyILCQCHAGQCPPME-UHFFFAOYSA-N
MW450.55 g/mol
LogP5.15
Rot. Bonds3

About N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide

N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 50943508) 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]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID50943508
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC NameN-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(N2CCN(C(=O)Nc3n[nH]c4cc(-c5cccc(C#N)c5)ccc34)CC2C)c1
InChIInChI=1S/C27H26N6O/c1-18-5-3-8-23(13-18)33-12-11-32(17-19(33)2)27(34)29-26-24-10-9-22(15-25(24)30-31-26)21-7-4-6-20(14-21)16-28/h3-10,13-15,19H,11-12,17H2,1-2H3,(H2,29,30,31,34)
InChIKeyILCQCHAGQCPPME-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
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]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide (CID 50943508) is N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(N2CCN(C(=O)Nc3n[nH]c4cc(-c5cccc(C#N)c5)ccc34)CC2C)c1.
What is the InChIKey of N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is ILCQCHAGQCPPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-18-5-3-8-23(13-18)33-12-11-32(17-19(33)2)27(34)29-26-24-10-9-22(15-25(24)30-31-26)21-7-4-6-20(14-21)16-28/h3-10,13-15,19H,11-12,17H2,1-2H3,(H2,29,30,31,34).
What are the key properties of N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide?
N-[6-(3-cyanophenyl)-1H-indazol-3-yl]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 450.55 g/mol, XLogP of 5.15, 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]-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 50943508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).