3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

C24H21N5O3S2 — CID 167589593

IUPAC3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESCC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C24H21N5O3S2/c1-14(30)21-12-33-24(29-21)20-11-27-23-19(5-6-26-23)22(20)28-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25/h2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28)
InChIKeyIGJABMCROQSPDT-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.43
Rot. Bonds7

About 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile

3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (PubChem CID 167589593) has the molecular formula C24H21N5O3S2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
PubChem CID167589593
Molecular FormulaC24H21N5O3S2
Molecular Weight491.60 g/mol
Exact Mass491.11
IUPAC Name3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile
SMILESCC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1
InChIInChI=1S/C24H21N5O3S2/c1-14(30)21-12-33-24(29-21)20-11-27-23-19(5-6-26-23)22(20)28-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25/h2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28)
InChIKeyIGJABMCROQSPDT-UHFFFAOYSA-N
XLogP4.43
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The IUPAC name of 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile (CID 167589593) is 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The canonical SMILES for 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is CC(=O)c1csc(-c2cnc3[nH]ccc3c2NC2CC(CS(=O)(=O)c3cccc(C#N)c3)C2)n1.
What is the InChIKey of 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
The InChIKey is IGJABMCROQSPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3S2/c1-14(30)21-12-33-24(29-21)20-11-27-23-19(5-6-26-23)22(20)28-17-7-16(8-17)13-34(31,32)18-4-2-3-15(9-18)10-25/h2-6,9,11-12,16-17H,7-8,13H2,1H3,(H2,26,27,28).
What are the key properties of 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile?
3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile has a molecular weight of 491.60 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[5-(4-acetyl-1,3-thiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]cyclobutyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 167589593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).