3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide

C23H22N6O2S2 — CID 155599791

IUPAC3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
SMILESCCc1csc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H22N6O2S2/c1-2-15-13-32-23(28-15)20-12-26-22-19(6-7-25-22)21(20)27-16-9-17(10-16)29-33(30,31)18-5-3-4-14(8-18)11-24/h3-8,12-13,16-17,29H,2,9-10H2,1H3,(H2,25,26,27)
InChIKeyAIMBPSLFVRSYPK-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.04
Rot. Bonds7

About 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide

3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide (PubChem CID 155599791) has the molecular formula C23H22N6O2S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
PubChem CID155599791
Molecular FormulaC23H22N6O2S2
Molecular Weight478.60 g/mol
Exact Mass478.12
IUPAC Name3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide
SMILESCCc1csc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C23H22N6O2S2/c1-2-15-13-32-23(28-15)20-12-26-22-19(6-7-25-22)21(20)27-16-9-17(10-16)29-33(30,31)18-5-3-4-14(8-18)11-24/h3-8,12-13,16-17,29H,2,9-10H2,1H3,(H2,25,26,27)
InChIKeyAIMBPSLFVRSYPK-UHFFFAOYSA-N
XLogP4.04
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide with MolForge

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Related Compounds

4-cyano-N-[3-[[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599789
3-[[3-[[5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
CID 167650875
2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-5-carboxamide
CID 155599744
4-cyano-N-[3-[[5-(4-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599706
3-cyano-N-[[5-(1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]oxybenzenesulfonamide
CID 155599756
4-cyano-N-[3-[[5-(5-methylsulfonyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]pyridine-2-sulfonamide
CID 155599798
N-[3-(butylsulfonylmethyl)cyclobutyl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;5-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[3-(propylsulfonylmethyl)cyclobutyl]-1H-pyrrolo[2,3-b]pyridin-4-amine;3-[[3-[[5-(1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile;3-[[3-[[5-(1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
CID 167545619
bis(3-[[3-[[5-(5-acetyl-1,3-oxazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile);N-[3-[(3-methylphenyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine;N-[3-[(4-methyl-2-pyridinyl)sulfonylmethyl]cyclobutyl]-5-(5-methylsulfonyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 167667174
4-methyl-2-[4-[[3-(sulfinoamino)cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1,3-thiazole
CID 167168874
3-[[3-[[5-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]amino]sulfanylbenzonitrile
CID 155599747
[4-[[3-[(3-cyanophenyl)sulfonylamino]cyclobutyl]amino]-5-pyrimidin-4-ylpyrrolo[2,3-b]pyridin-1-yl] thiohypoiodite
CID 167168876
3-cyano-N-(4-methylcycloheptyl)benzenesulfonamide
CID 102794968

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide (CID 155599791) is 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide is CCc1csc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cccc(C#N)c3)C2)n1.
What is the InChIKey of 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
The InChIKey is AIMBPSLFVRSYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S2/c1-2-15-13-32-23(28-15)20-12-26-22-19(6-7-25-22)21(20)27-16-9-17(10-16)29-33(30,31)18-5-3-4-14(8-18)11-24/h3-8,12-13,16-17,29H,2,9-10H2,1H3,(H2,25,26,27).
What are the key properties of 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide?
3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide has a molecular weight of 478.60 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[3-[[5-(4-ethyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]benzenesulfonamide is sourced from PubChem (CID 155599791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).