6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H19F3N6O2S — CID 66734501

IUPAC6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)C)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C22H19F3N6O2S/c1-13(22(23,24)25)29-34(32,33)16-7-8-19(27-12-16)20-18(10-26)17-9-15(30(2)3)11-28-21(17)31(20)14-5-4-6-14/h4-9,11-13,29H,1-3H3/t13-/m0/s1
InChIKeyFSYJTJMBKAGDPS-ZDUSSCGKSA-N
MW488.50 g/mol
LogP3.68
Rot. Bonds6

About 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66734501) has the molecular formula C22H19F3N6O2S and a molecular weight of 488.50 g/mol. Its IUPAC name is 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66734501
Molecular FormulaC22H19F3N6O2S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC Name6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)C)cnc3n2C2=CC=C2)nc1)C(F)(F)F
InChIInChI=1S/C22H19F3N6O2S/c1-13(22(23,24)25)29-34(32,33)16-7-8-19(27-12-16)20-18(10-26)17-9-15(30(2)3)11-28-21(17)31(20)14-5-4-6-14/h4-9,11-13,29H,1-3H3/t13-/m0/s1
InChIKeyFSYJTJMBKAGDPS-ZDUSSCGKSA-N
XLogP3.68
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66734501) is 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(N(C)C)cnc3n2C2=CC=C2)nc1)C(F)(F)F.
What is the InChIKey of 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is FSYJTJMBKAGDPS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N6O2S/c1-13(22(23,24)25)29-34(32,33)16-7-8-19(27-12-16)20-18(10-26)17-9-15(30(2)3)11-28-21(17)31(20)14-5-4-6-14/h4-9,11-13,29H,1-3H3/t13-/m0/s1.
What are the key properties of 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 488.50 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-1-(cyclobutadienyl)-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66734501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).