2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid

C25H22N4O4S — CID 162676269

IUPAC2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2cnc3[nH]cc(-c4cc(C#N)cc(NS(C)(=O)=O)c4)c3c2)cc1
InChIInChI=1S/C25H22N4O4S/c1-25(2,24(30)31)19-6-4-16(5-7-19)18-11-21-22(14-28-23(21)27-13-18)17-8-15(12-26)9-20(10-17)29-34(3,32)33/h4-11,13-14,29H,1-3H3,(H,27,28)(H,30,31)
InChIKeyGVOYREAYRKCTIT-UHFFFAOYSA-N
MW474.54 g/mol
LogP4.50
Rot. Bonds6

About 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid

2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid (PubChem CID 162676269) has the molecular formula C25H22N4O4S and a molecular weight of 474.54 g/mol. Its IUPAC name is 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid
PubChem CID162676269
Molecular FormulaC25H22N4O4S
Molecular Weight474.54 g/mol
Exact Mass474.14
IUPAC Name2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1ccc(-c2cnc3[nH]cc(-c4cc(C#N)cc(NS(C)(=O)=O)c4)c3c2)cc1
InChIInChI=1S/C25H22N4O4S/c1-25(2,24(30)31)19-6-4-16(5-7-19)18-11-21-22(14-28-23(21)27-13-18)17-8-15(12-26)9-20(10-17)29-34(3,32)33/h4-11,13-14,29H,1-3H3,(H,27,28)(H,30,31)
InChIKeyGVOYREAYRKCTIT-UHFFFAOYSA-N
XLogP4.50
TPSA135.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 54.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid (CID 162676269) is 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1ccc(-c2cnc3[nH]cc(-c4cc(C#N)cc(NS(C)(=O)=O)c4)c3c2)cc1.
What is the InChIKey of 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is GVOYREAYRKCTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4S/c1-25(2,24(30)31)19-6-4-16(5-7-19)18-11-21-22(14-28-23(21)27-13-18)17-8-15(12-26)9-20(10-17)29-34(3,32)33/h4-11,13-14,29H,1-3H3,(H,27,28)(H,30,31).
What are the key properties of 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid?
2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 474.54 g/mol, XLogP of 4.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-cyano-5-(methanesulfonamido)phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 162676269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).