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

C23H19N5O3S — CID 162660333

IUPAC3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(C#N)cc(NS(C)(=O)=O)c4)c3c2)c1
InChIInChI=1S/C23H19N5O3S/c1-25-23(29)16-5-3-4-15(8-16)18-10-20-21(13-27-22(20)26-12-18)17-6-14(11-24)7-19(9-17)28-32(2,30)31/h3-10,12-13,28H,1-2H3,(H,25,29)(H,26,27)
InChIKeyIZTGRQHEQPRNPQ-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.50
Rot. Bonds5

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

3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (PubChem CID 162660333) has the molecular formula C23H19N5O3S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
PubChem CID162660333
Molecular FormulaC23H19N5O3S
Molecular Weight445.50 g/mol
Exact Mass445.12
IUPAC Name3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(C#N)cc(NS(C)(=O)=O)c4)c3c2)c1
InChIInChI=1S/C23H19N5O3S/c1-25-23(29)16-5-3-4-15(8-16)18-10-20-21(13-27-22(20)26-12-18)17-6-14(11-24)7-19(9-17)28-32(2,30)31/h3-10,12-13,28H,1-2H3,(H,25,29)(H,26,27)
InChIKeyIZTGRQHEQPRNPQ-UHFFFAOYSA-N
XLogP3.50
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

Plx4032
CID 53438230
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CID 25218593
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CID 155289261
N-[3-cyano-5-[5-[3-(pyrrolidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
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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-methylbenzamide?
The IUPAC name of 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide (CID 162660333) is 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The canonical SMILES for 3-[3-[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)cc(NS(C)(=O)=O)c4)c3c2)c1.
What is the InChIKey of 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
The InChIKey is IZTGRQHEQPRNPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3S/c1-25-23(29)16-5-3-4-15(8-16)18-10-20-21(13-27-22(20)26-12-18)17-6-14(11-24)7-19(9-17)28-32(2,30)31/h3-10,12-13,28H,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide?
3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide has a molecular weight of 445.50 g/mol, XLogP of 3.50, 5 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-methylbenzamide is sourced from PubChem (CID 162660333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).