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

C28H28N6O3S — CID 162669150

IUPACN-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)c2)C1
InChIInChI=1S/C28H28N6O3S/c1-33(2)24-7-8-34(17-24)28(35)20-6-4-5-19(11-20)22-13-25-26(16-31-27(25)30-15-22)21-9-18(14-29)10-23(12-21)32-38(3,36)37/h4-6,9-13,15-16,24,32H,7-8,17H2,1-3H3,(H,30,31)
InChIKeyHEUHSXGSKRIJPH-UHFFFAOYSA-N
MW528.64 g/mol
LogP3.92
Rot. Bonds6

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

N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (PubChem CID 162669150) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
PubChem CID162669150
Molecular FormulaC28H28N6O3S
Molecular Weight528.64 g/mol
Exact Mass528.19
IUPAC NameN-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
SMILESCN(C)C1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)c2)C1
InChIInChI=1S/C28H28N6O3S/c1-33(2)24-7-8-34(17-24)28(35)20-6-4-5-19(11-20)22-13-25-26(16-31-27(25)30-15-22)21-9-18(14-29)10-23(12-21)32-38(3,36)37/h4-6,9-13,15-16,24,32H,7-8,17H2,1-3H3,(H,30,31)
InChIKeyHEUHSXGSKRIJPH-UHFFFAOYSA-N
XLogP3.92
TPSA122.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide (CID 162669150) is N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-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-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is CN(C)C1CCN(C(=O)c2cccc(-c3cnc4[nH]cc(-c5cc(C#N)cc(NS(C)(=O)=O)c5)c4c3)c2)C1.
What is the InChIKey of N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
The InChIKey is HEUHSXGSKRIJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-33(2)24-7-8-34(17-24)28(35)20-6-4-5-19(11-20)22-13-25-26(16-31-27(25)30-15-22)21-9-18(14-29)10-23(12-21)32-38(3,36)37/h4-6,9-13,15-16,24,32H,7-8,17H2,1-3H3,(H,30,31).
What are the key properties of N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide?
N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide has a molecular weight of 528.64 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-5-[5-[3-[3-(dimethylamino)pyrrolidine-1-carbonyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 162669150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).