N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

C27H25N5O3S — CID 162670242

IUPACN-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)N5CCCCC5)c4)cc23)c1
InChIInChI=1S/C27H25N5O3S/c1-36(34,35)31-23-11-18(15-28)10-21(13-23)25-17-30-26-24(25)14-22(16-29-26)19-6-5-7-20(12-19)27(33)32-8-3-2-4-9-32/h5-7,10-14,16-17,31H,2-4,8-9H2,1H3,(H,29,30)
InChIKeyYYOYOTGOZCACNR-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.77
Rot. Bonds5

About N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide

N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (PubChem CID 162670242) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
PubChem CID162670242
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC NameN-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)N5CCCCC5)c4)cc23)c1
InChIInChI=1S/C27H25N5O3S/c1-36(34,35)31-23-11-18(15-28)10-21(13-23)25-17-30-26-24(25)14-22(16-29-26)19-6-5-7-20(12-19)27(33)32-8-3-2-4-9-32/h5-7,10-14,16-17,31H,2-4,8-9H2,1H3,(H,29,30)
InChIKeyYYOYOTGOZCACNR-UHFFFAOYSA-N
XLogP4.77
TPSA118.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (CID 162670242) is N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C#N)cc(-c2c[nH]c3ncc(-c4cccc(C(=O)N5CCCCC5)c4)cc23)c1.
What is the InChIKey of N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The InChIKey is YYOYOTGOZCACNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-36(34,35)31-23-11-18(15-28)10-21(13-23)25-17-30-26-24(25)14-22(16-29-26)19-6-5-7-20(12-19)27(33)32-8-3-2-4-9-32/h5-7,10-14,16-17,31H,2-4,8-9H2,1H3,(H,29,30).
What are the key properties of N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide has a molecular weight of 499.60 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[5-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162670242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).