3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide

C23H18ClN5O3S — CID 162655202

About 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide

3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (PubChem CID 162655202) has the molecular formula C23H18ClN5O3S and a molecular weight of 479.95 g/mol. Its IUPAC name is 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
• PubChem CID: 162655202
• Molecular Formula: C23H18ClN5O3S
• Molecular Weight: 479.95 g/mol
• Exact Mass: 479.08
• IUPAC Name: 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(C#N)c(Cl)c(NS(C)(=O)=O)c4)c3c2)c1
• InChI: InChI=1S/C23H18ClN5O3S/c1-26-23(30)14-5-3-4-13(6-14)17-8-18-19(12-28-22(18)27-11-17)15-7-16(10-25)21(24)20(9-15)29-33(2,31)32/h3-9,11-12,29H,1-2H3,(H,26,30)(H,27,28)
• InChIKey: DXCOOOSNZJTJIQ-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 127.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.95
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?

The IUPAC name of 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (CID 162655202) is 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.

What is the SMILES notation for 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?

The canonical SMILES for 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(C#N)c(Cl)c(NS(C)(=O)=O)c4)c3c2)c1.

What is the InChIKey of 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?

The InChIKey is DXCOOOSNZJTJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O3S/c1-26-23(30)14-5-3-4-13(6-14)17-8-18-19(12-28-22(18)27-11-17)15-7-16(10-25)21(24)20(9-15)29-33(2,31)32/h3-9,11-12,29H,1-2H3,(H,26,30)(H,27,28).

What are the key properties of 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?

3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide has a molecular weight of 479.95 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide is sourced from PubChem (CID 162655202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).