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

C22H21F3N4O3S — CID 46937684

IUPAC6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H21F3N4O3S/c1-13(2)28-33(30,31)16-7-9-19(27-12-16)21-18(11-26)17-8-6-15(32-22(23,24)25)10-20(17)29(21)14-4-3-5-14/h6-10,12-14,28H,3-5H2,1-2H3
InChIKeyVXDWDINOIOASMF-UHFFFAOYSA-N
MW478.50 g/mol
LogP4.89
Rot. Bonds6

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

6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide (PubChem CID 46937684) has the molecular formula C22H21F3N4O3S and a molecular weight of 478.50 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
PubChem CID46937684
Molecular FormulaC22H21F3N4O3S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2C2CCC2)nc1
InChIInChI=1S/C22H21F3N4O3S/c1-13(2)28-33(30,31)16-7-9-19(27-12-16)21-18(11-26)17-8-6-15(32-22(23,24)25)10-20(17)29(21)14-4-3-5-14/h6-10,12-14,28H,3-5H2,1-2H3
InChIKeyVXDWDINOIOASMF-UHFFFAOYSA-N
XLogP4.89
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 54.89
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-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide (CID 46937684) is 6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide is CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)(F)F)cc3n2C2CCC2)nc1.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
The InChIKey is VXDWDINOIOASMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3S/c1-13(2)28-33(30,31)16-7-9-19(27-12-16)21-18(11-26)17-8-6-15(32-22(23,24)25)10-20(17)29(21)14-4-3-5-14/h6-10,12-14,28H,3-5H2,1-2H3.
What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-6-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide has a molecular weight of 478.50 g/mol, XLogP of 4.89, 6 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-(trifluoromethoxy)indol-2-yl]-N-propan-2-ylpyridine-3-sulfonamide is sourced from PubChem (CID 46937684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).