4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide

C23H24F3N5O2S — CID 77181979

IUPAC4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)C)cnc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F3N5O2S/c1-14(23(24,25)26)29-34(32,33)18-9-7-15(8-10-18)21-20(12-27)19-11-17(30(2)3)13-28-22(19)31(21)16-5-4-6-16/h7-11,13-14,16,29H,4-6H2,1-3H3
InChIKeyQQLIGMWQHZAUIX-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.60
Rot. Bonds6

About 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide

4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide (PubChem CID 77181979) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
PubChem CID77181979
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC Name4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)C)cnc3n2C2CCC2)cc1)C(F)(F)F
InChIInChI=1S/C23H24F3N5O2S/c1-14(23(24,25)26)29-34(32,33)18-9-7-15(8-10-18)21-20(12-27)19-11-17(30(2)3)13-28-22(19)31(21)16-5-4-6-16/h7-11,13-14,16,29H,4-6H2,1-3H3
InChIKeyQQLIGMWQHZAUIX-UHFFFAOYSA-N
XLogP4.60
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide (CID 77181979) is 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide is CC(NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)C)cnc3n2C2CCC2)cc1)C(F)(F)F.
What is the InChIKey of 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
The InChIKey is QQLIGMWQHZAUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-14(23(24,25)26)29-34(32,33)18-9-7-15(8-10-18)21-20(12-27)19-11-17(30(2)3)13-28-22(19)31(21)16-5-4-6-16/h7-11,13-14,16,29H,4-6H2,1-3H3.
What are the key properties of 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide?
4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide has a molecular weight of 491.54 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-(1,1,1-trifluoropropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 77181979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).