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

C22H20N8O3S2 — CID 155599744

IUPAC2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cc(C#N)ccn3)C2)s1
InChIInChI=1S/C22H20N8O3S2/c1-24-21(31)17-11-28-22(34-17)16-10-27-20-15(3-5-26-20)19(16)29-13-7-14(8-13)30-35(32,33)18-6-12(9-23)2-4-25-18/h2-6,10-11,13-14,30H,7-8H2,1H3,(H,24,31)(H2,26,27,29)
InChIKeyALNMEWITDQBNLY-UHFFFAOYSA-N
MW508.59 g/mol
LogP2.23
Rot. Bonds7

About 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

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 (PubChem CID 155599744) has the molecular formula C22H20N8O3S2 and a molecular weight of 508.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-5-carboxamide
PubChem CID155599744
Molecular FormulaC22H20N8O3S2
Molecular Weight508.59 g/mol
Exact Mass508.11
IUPAC Name2-[4-[[3-[(4-cyano-2-pyridinyl)sulfonylamino]cyclobutyl]amino]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methyl-1,3-thiazole-5-carboxamide
SMILESCNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cc(C#N)ccn3)C2)s1
InChIInChI=1S/C22H20N8O3S2/c1-24-21(31)17-11-28-22(34-17)16-10-27-20-15(3-5-26-20)19(16)29-13-7-14(8-13)30-35(32,33)18-6-12(9-23)2-4-25-18/h2-6,10-11,13-14,30H,7-8H2,1H3,(H,24,31)(H2,26,27,29)
InChIKeyALNMEWITDQBNLY-UHFFFAOYSA-N
XLogP2.23
TPSA165.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 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 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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1cnc(-c2cnc3[nH]ccc3c2NC2CC(NS(=O)(=O)c3cc(C#N)ccn3)C2)s1.
What is the InChIKey of 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?
The InChIKey is ALNMEWITDQBNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O3S2/c1-24-21(31)17-11-28-22(34-17)16-10-27-20-15(3-5-26-20)19(16)29-13-7-14(8-13)30-35(32,33)18-6-12(9-23)2-4-25-18/h2-6,10-11,13-14,30H,7-8H2,1H3,(H,24,31)(H2,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 508.59 g/mol, XLogP of 2.23, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155599744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).