N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

C22H20N6O2S — CID 71277531

IUPACN-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O
InChIInChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
InChIKeyIFWXGGDEGREJOB-UHFFFAOYSA-N
MW432.51 g/mol
LogP3.50
Rot. Bonds6

About N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide

N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (PubChem CID 71277531) has the molecular formula C22H20N6O2S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
PubChem CID71277531
Molecular FormulaC22H20N6O2S
Molecular Weight432.51 g/mol
Exact Mass432.14
IUPAC NameN-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide
SMILESCN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O
InChIInChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27)
InChIKeyIFWXGGDEGREJOB-UHFFFAOYSA-N
XLogP3.50
TPSA114.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide (CID 71277531) is N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is CN(c1ncccc1CNc1c(C#N)cnc2[nH]c(-c3ccccc3)cc12)S(C)(=O)=O.
What is the InChIKey of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
The InChIKey is IFWXGGDEGREJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27).
What are the key properties of N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide?
N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide has a molecular weight of 432.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl]-2-pyridinyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 71277531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).