N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide

C29H30N6O2S — CID 162658162

IUPACN-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(=O)(=O)C6CC6)c5)c4c3)cc2)CC1
InChIInChI=1S/C29H30N6O2S/c1-34-8-10-35(11-9-34)19-20-2-4-22(5-3-20)24-15-27-28(18-32-29(27)31-17-24)23-12-21(16-30)13-25(14-23)33-38(36,37)26-6-7-26/h2-5,12-15,17-18,26,33H,6-11,19H2,1H3,(H,31,32)
InChIKeyZGZXIUBPLNDUSP-UHFFFAOYSA-N
MW526.67 g/mol
LogP4.42
Rot. Bonds7

About N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide

N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide (PubChem CID 162658162) has the molecular formula C29H30N6O2S and a molecular weight of 526.67 g/mol. Its IUPAC name is N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide
PubChem CID162658162
Molecular FormulaC29H30N6O2S
Molecular Weight526.67 g/mol
Exact Mass526.22
IUPAC NameN-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide
SMILESCN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(=O)(=O)C6CC6)c5)c4c3)cc2)CC1
InChIInChI=1S/C29H30N6O2S/c1-34-8-10-35(11-9-34)19-20-2-4-22(5-3-20)24-15-27-28(18-32-29(27)31-17-24)23-12-21(16-30)13-25(14-23)33-38(36,37)26-6-7-26/h2-5,12-15,17-18,26,33H,6-11,19H2,1H3,(H,31,32)
InChIKeyZGZXIUBPLNDUSP-UHFFFAOYSA-N
XLogP4.42
TPSA105.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.67
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide 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 N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide (CID 162658162) is N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide is CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(=O)(=O)C6CC6)c5)c4c3)cc2)CC1.
What is the InChIKey of N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is ZGZXIUBPLNDUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O2S/c1-34-8-10-35(11-9-34)19-20-2-4-22(5-3-20)24-15-27-28(18-32-29(27)31-17-24)23-12-21(16-30)13-25(14-23)33-38(36,37)26-6-7-26/h2-5,12-15,17-18,26,33H,6-11,19H2,1H3,(H,31,32).
What are the key properties of N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide?
N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 526.67 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 162658162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).