3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide

C₂₅H₂₁N₅O₃S — CID 162657818

About 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide

3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide (PubChem CID 162657818) has the molecular formula C₂₅H₂₁N₅O₃S and a molecular weight of 471.54 g/mol. Its IUPAC name is 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide
• PubChem CID: 162657818
• Molecular Formula: C₂₅H₂₁N₅O₃S
• Molecular Weight: 471.54 g/mol
• Exact Mass: 471.14
• IUPAC Name: 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide
• SMILES: CS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)NC5CC5)c4)cc23)c1
• InChI: InChI=1S/C25H21N5O3S/c1-34(32,33)30-21-8-15(12-26)7-18(10-21)23-14-28-24-22(23)11-19(13-27-24)16-3-2-4-17(9-16)25(31)29-20-5-6-20/h2-4,7-11,13-14,20,30H,5-6H2,1H3,(H,27,28)(H,29,31)
• InChIKey: JBRJODZZTNGZGH-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 127.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide?

The IUPAC name of 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide (CID 162657818) is 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide.

What is the SMILES notation for 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide?

The canonical SMILES for 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide is CS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)NC5CC5)c4)cc23)c1.

What is the InChIKey of 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide?

The InChIKey is JBRJODZZTNGZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c1-34(32,33)30-21-8-15(12-26)7-18(10-21)23-14-28-24-22(23)11-19(13-27-24)16-3-2-4-17(9-16)25(31)29-20-5-6-20/h2-4,7-11,13-14,20,30H,5-6H2,1H3,(H,27,28)(H,29,31).

What are the key properties of 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide?

3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide has a molecular weight of 471.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 162657818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162657818 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.