1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

C28H34N6O2S — CID 59238614

IUPAC1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H34N6O2S/c1-31-12-14-33(15-13-31)24-10-8-21(9-11-24)22-16-26-27(23-18-30-32(2)19-23)20-34(28(26)29-17-22)37(35,36)25-6-4-3-5-7-25/h3-7,16-21,24H,8-15H2,1-2H3
InChIKeyLYQMJCVGOGKBDW-UHFFFAOYSA-N
MW518.69 g/mol
LogP3.95
Rot. Bonds5

About 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (PubChem CID 59238614) has the molecular formula C28H34N6O2S and a molecular weight of 518.69 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
PubChem CID59238614
Molecular FormulaC28H34N6O2S
Molecular Weight518.69 g/mol
Exact Mass518.25
IUPAC Name1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine
SMILESCN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C28H34N6O2S/c1-31-12-14-33(15-13-31)24-10-8-21(9-11-24)22-16-26-27(23-18-30-32(2)19-23)20-34(28(26)29-17-22)37(35,36)25-6-4-3-5-7-25/h3-7,16-21,24H,8-15H2,1-2H3
InChIKeyLYQMJCVGOGKBDW-UHFFFAOYSA-N
XLogP3.95
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.69
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The IUPAC name of 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine (CID 59238614) is 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is CN1CCN(C2CCC(c3cnc4c(c3)c(-c3cnn(C)c3)cn4S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
The InChIKey is LYQMJCVGOGKBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2S/c1-31-12-14-33(15-13-31)24-10-8-21(9-11-24)22-16-26-27(23-18-30-32(2)19-23)20-34(28(26)29-17-22)37(35,36)25-6-4-3-5-7-25/h3-7,16-21,24H,8-15H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine?
1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine has a molecular weight of 518.69 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-5-[4-(4-methylpiperazin-1-yl)cyclohexyl]-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 59238614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).