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

C21H19N7O3S2 — CID 155599789

About 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

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 (PubChem CID 155599789) has the molecular formula C21H19N7O3S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155599789
• Molecular Formula: C21H19N7O3S2
• Molecular Weight: 481.56 g/mol
• Exact Mass: 481.10
• IUPAC Name: 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
• SMILES: N#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ncc(CO)s4)cnc4[nH]ccc34)C2)c1
• InChI: InChI=1S/C21H19N7O3S2/c22-8-12-1-3-23-18(5-12)33(30,31)28-14-6-13(7-14)27-19-16-2-4-24-20(16)25-10-17(19)21-26-9-15(11-29)32-21/h1-5,9-10,13-14,28-29H,6-7,11H2,(H2,24,25,27)
• InChIKey: YEGFHIYHHFYONV-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 156.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.56
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is N#Cc1ccnc(S(=O)(=O)NC2CC(Nc3c(-c4ncc(CO)s4)cnc4[nH]ccc34)C2)c1.

What is the InChIKey of 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?

The InChIKey is YEGFHIYHHFYONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O3S2/c22-8-12-1-3-23-18(5-12)33(30,31)28-14-6-13(7-14)27-19-16-2-4-24-20(16)25-10-17(19)21-26-9-15(11-29)32-21/h1-5,9-10,13-14,28-29H,6-7,11H2,(H2,24,25,27).

What are the key properties of 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?

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 has a molecular weight of 481.56 g/mol, XLogP of 2.37, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155599789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).