4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

C23H19F3N4O2S — CID 66734821

IUPAC4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc3)n(C3=CC=C3)c2n1
InChIInChI=1S/C23H19F3N4O2S/c1-14-7-12-18-19(13-27)20(30(21(18)28-14)16-5-4-6-16)15-8-10-17(11-9-15)33(31,32)29-22(2,3)23(24,25)26/h4-12,29H,1-3H3
InChIKeyXUXXOFGPDQXQJU-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.91
Rot. Bonds5

About 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide

4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (PubChem CID 66734821) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
PubChem CID66734821
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
SMILESCc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc3)n(C3=CC=C3)c2n1
InChIInChI=1S/C23H19F3N4O2S/c1-14-7-12-18-19(13-27)20(30(21(18)28-14)16-5-4-6-16)15-8-10-17(11-9-15)33(31,32)29-22(2,3)23(24,25)26/h4-12,29H,1-3H3
InChIKeyXUXXOFGPDQXQJU-UHFFFAOYSA-N
XLogP4.91
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide (CID 66734821) is 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is Cc1ccc2c(C#N)c(-c3ccc(S(=O)(=O)NC(C)(C)C(F)(F)F)cc3)n(C3=CC=C3)c2n1.
What is the InChIKey of 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
The InChIKey is XUXXOFGPDQXQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-14-7-12-18-19(13-27)20(30(21(18)28-14)16-5-4-6-16)15-8-10-17(11-9-15)33(31,32)29-22(2,3)23(24,25)26/h4-12,29H,1-3H3.
What are the key properties of 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide?
4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide has a molecular weight of 472.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-1-(cyclobutadienyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 66734821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).