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

C22H23F3N6O2S — CID 66734502

IUPAC6-[3-cyano-1-cyclobutyl-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)cnc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C22H23F3N6O2S/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/h7-9,11-14,29H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyPPLJCJBBILFRCZ-ZDUSSCGKSA-N
MW492.53 g/mol
LogP3.99
Rot. Bonds6

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

6-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66734502) has the molecular formula C22H23F3N6O2S and a molecular weight of 492.53 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-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-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66734502
Molecular FormulaC22H23F3N6O2S
Molecular Weight492.53 g/mol
Exact Mass492.16
IUPAC Name6-[3-cyano-1-cyclobutyl-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)cnc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C22H23F3N6O2S/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/h7-9,11-14,29H,4-6H2,1-3H3/t13-/m0/s1
InChIKeyPPLJCJBBILFRCZ-ZDUSSCGKSA-N
XLogP3.99
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

(S)-6-(3-cyano-6-ethyl-5-fluoro-1-(pyrimidin-2-yl)-1H-indol-2-yl)-N-(1,1,1-trifluoropropan-2-yl)pyridine-3-sulfonamide
CID 66731056
N-Cyclopentyl-2-[4-(Trifluoromethyl)phenyl]-3h-Imidazo[4,5-B]pyridine-7-Sulfonamide
CID 91754984
6-cyano-N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]ethyl]pyridine-3-sulfonamide
CID 24985395
6-cyano-N-[(1R)-1-(6-cyclopropyl-1-ethylimidazo[4,5-c]pyridin-2-yl)ethyl]pyridine-3-sulfonamide
CID 24985745
6-(5-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780040
6-[5-cyano-7-cyclobutyl-2-(difluoromethoxy)pyrrolo[2,3-d]pyrimidin-6-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780245
6-[5-chloro-3-cyano-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780246
6-(5-chloro-3-cyano-1-cyclobutyl-pyrrolo[2,3-c]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780448
6-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49780450
2-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyrimidine-5-sulfonamide
CID 49780452
4-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]benzenesulfonamide
CID 49780668
6-(5-chloro-3-cyano-1-cyclopentyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]pyridine-3-sulfonamide
CID 49782677

Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-cyclobutyl-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-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66734502) is 6-[3-cyano-1-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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)cnc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is PPLJCJBBILFRCZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H23F3N6O2S/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/h7-9,11-14,29H,4-6H2,1-3H3/t13-/m0/s1.
What are the key properties of 6-[3-cyano-1-cyclobutyl-5-(dimethylamino)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-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 492.53 g/mol, XLogP of 3.99, 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-cyclobutyl-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 66734502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).