2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide

C26H24F3N5O3S — CID 175869241

IUPAC2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide
SMILESCc1nc2c(CCS(N)(=O)=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O3S/c1-15-32-23-17(7-9-38(30,36)37)11-18(21-14-33(2)25(35)24-20(21)6-8-31-24)12-22(23)34(15)13-16-4-3-5-19(10-16)26(27,28)29/h3-6,8,10-12,14,31H,7,9,13H2,1-2H3,(H2,30,36,37)
InChIKeyGTWMVWCICXOIPS-UHFFFAOYSA-N
MW543.57 g/mol
LogP4.09
Rot. Bonds6

About 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide

2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide (PubChem CID 175869241) has the molecular formula C26H24F3N5O3S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide
PubChem CID175869241
Molecular FormulaC26H24F3N5O3S
Molecular Weight543.57 g/mol
Exact Mass543.16
IUPAC Name2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide
SMILESCc1nc2c(CCS(N)(=O)=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H24F3N5O3S/c1-15-32-23-17(7-9-38(30,36)37)11-18(21-14-33(2)25(35)24-20(21)6-8-31-24)12-22(23)34(15)13-16-4-3-5-19(10-16)26(27,28)29/h3-6,8,10-12,14,31H,7,9,13H2,1-2H3,(H2,30,36,37)
InChIKeyGTWMVWCICXOIPS-UHFFFAOYSA-N
XLogP4.09
TPSA115.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide?
The IUPAC name of 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide (CID 175869241) is 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide.
What is the SMILES notation for 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide?
The canonical SMILES for 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide is Cc1nc2c(CCS(N)(=O)=O)cc(-c3cn(C)c(=O)c4[nH]ccc34)cc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide?
The InChIKey is GTWMVWCICXOIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O3S/c1-15-32-23-17(7-9-38(30,36)37)11-18(21-14-33(2)25(35)24-20(21)6-8-31-24)12-22(23)34(15)13-16-4-3-5-19(10-16)26(27,28)29/h3-6,8,10-12,14,31H,7,9,13H2,1-2H3,(H2,30,36,37).
What are the key properties of 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide?
2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide has a molecular weight of 543.57 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(6-methyl-7-oxo-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-4-yl]ethanesulfonamide is sourced from PubChem (CID 175869241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).