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

C22H22F2N4O2S — CID 66731074

IUPAC6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H22F2N4O2S/c1-13(2)27-31(29,30)16-7-9-19(26-12-16)21-18(11-25)17-8-6-14(22(23)24)10-20(17)28(21)15-4-3-5-15/h6-10,12-13,15,22,27H,3-5H2,1-2H3
InChIKeyDNYFHBFRKAFTER-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.92
Rot. Bonds6

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

6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide (PubChem CID 66731074) has the molecular formula C22H22F2N4O2S and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
PubChem CID66731074
Molecular FormulaC22H22F2N4O2S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H22F2N4O2S/c1-13(2)27-31(29,30)16-7-9-19(26-12-16)21-18(11-25)17-8-6-14(22(23)24)10-20(17)28(21)15-4-3-5-15/h6-10,12-13,15,22,27H,3-5H2,1-2H3
InChIKeyDNYFHBFRKAFTER-UHFFFAOYSA-N
XLogP4.92
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide (CID 66731074) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide is CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C(F)F)cc3n2C2CCC2)nc1.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The InChIKey is DNYFHBFRKAFTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2S/c1-13(2)27-31(29,30)16-7-9-19(26-12-16)21-18(11-25)17-8-6-14(22(23)24)10-20(17)28(21)15-4-3-5-15/h6-10,12-13,15,22,27H,3-5H2,1-2H3.
What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide has a molecular weight of 444.51 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide is sourced from PubChem (CID 66731074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).