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

C23H18ClN5O3S — CID 162655202

IUPAC3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(C#N)c(Cl)c(NS(C)(=O)=O)c4)c3c2)c1
InChIInChI=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)
InChIKeyDXCOOOSNZJTJIQ-UHFFFAOYSA-N
MW479.95 g/mol
LogP4.15
Rot. Bonds5

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 Name3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
PubChem CID162655202
Molecular FormulaC23H18ClN5O3S
Molecular Weight479.95 g/mol
Exact Mass479.08
IUPAC Name3-[3-[4-chloro-3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc3[nH]cc(-c4cc(C#N)c(Cl)c(NS(C)(=O)=O)c4)c3c2)c1
InChIInChI=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)
InChIKeyDXCOOOSNZJTJIQ-UHFFFAOYSA-N
XLogP4.15
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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).