6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide

C22H19F2N5O3S — CID 66730803

IUPAC6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H19F2N5O3S/c1-13(10-25)28-33(30,31)16-6-8-19(27-12-16)21-18(11-26)17-7-5-15(32-22(23)24)9-20(17)29(21)14-3-2-4-14/h5-9,12-14,22,28H,2-4H2,1H3
InChIKeyIDBIOBVXURXFAA-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.09
Rot. Bonds7

About 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide (PubChem CID 66730803) has the molecular formula C22H19F2N5O3S and a molecular weight of 471.49 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide
PubChem CID66730803
Molecular FormulaC22H19F2N5O3S
Molecular Weight471.49 g/mol
Exact Mass471.12
IUPAC Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide
SMILESCC(C#N)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H19F2N5O3S/c1-13(10-25)28-33(30,31)16-6-8-19(27-12-16)21-18(11-26)17-7-5-15(32-22(23)24)9-20(17)29(21)14-3-2-4-14/h5-9,12-14,22,28H,2-4H2,1H3
InChIKeyIDBIOBVXURXFAA-UHFFFAOYSA-N
XLogP4.09
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide (CID 66730803) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide is CC(C#N)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide?
The InChIKey is IDBIOBVXURXFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3S/c1-13(10-25)28-33(30,31)16-6-8-19(27-12-16)21-18(11-26)17-7-5-15(32-22(23)24)9-20(17)29(21)14-3-2-4-14/h5-9,12-14,22,28H,2-4H2,1H3.
What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide has a molecular weight of 471.49 g/mol, XLogP of 4.09, 7 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-6-(difluoromethoxy)indol-2-yl]-N-(1-cyanoethyl)pyridine-3-sulfonamide is sourced from PubChem (CID 66730803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).