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

C22H22F2N4O3S — CID 46937862

IUPAC6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H22F2N4O3S/c1-13(2)27-32(29,30)16-7-9-19(26-12-16)21-18(11-25)17-8-6-15(31-22(23)24)10-20(17)28(21)14-4-3-5-14/h6-10,12-14,22,27H,3-5H2,1-2H3
InChIKeyPUQKIIWHTZTMJY-UHFFFAOYSA-N
MW460.51 g/mol
LogP4.59
Rot. Bonds7

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

6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide (PubChem CID 46937862) has the molecular formula C22H22F2N4O3S and a molecular weight of 460.51 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
PubChem CID46937862
Molecular FormulaC22H22F2N4O3S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H22F2N4O3S/c1-13(2)27-32(29,30)16-7-9-19(26-12-16)21-18(11-25)17-8-6-15(31-22(23)24)10-20(17)28(21)14-4-3-5-14/h6-10,12-14,22,27H,3-5H2,1-2H3
InChIKeyPUQKIIWHTZTMJY-UHFFFAOYSA-N
XLogP4.59
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide (CID 46937862) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide is CC(C)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-propan-2-ylpyridine-3-sulfonamide?
The InChIKey is PUQKIIWHTZTMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O3S/c1-13(2)27-32(29,30)16-7-9-19(26-12-16)21-18(11-25)17-8-6-15(31-22(23)24)10-20(17)28(21)14-4-3-5-14/h6-10,12-14,22,27H,3-5H2,1-2H3.
What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide has a molecular weight of 460.51 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-1-cyclobutyl-6-(difluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide is sourced from PubChem (CID 46937862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).