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

C25H21N5O3S — CID 162657818

IUPAC3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide
SMILESCS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)NC5CC5)c4)cc23)c1
InChIInChI=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)
InChIKeyJBRJODZZTNGZGH-UHFFFAOYSA-N
MW471.54 g/mol
LogP4.03
Rot. Bonds6

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 Name3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide
PubChem CID162657818
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name3-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-cyclopropylbenzamide
SMILESCS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)NC5CC5)c4)cc23)c1
InChIInChI=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)
InChIKeyJBRJODZZTNGZGH-UHFFFAOYSA-N
XLogP4.03
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-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).