6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

C22H19F5N4O2S — CID 66731317

IUPAC6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C22H19F5N4O2S/c1-12(22(25,26)27)30-34(32,33)15-6-8-18(29-11-15)20-17(10-28)16-7-5-13(21(23)24)9-19(16)31(20)14-3-2-4-14/h5-9,11-12,14,21,30H,2-4H2,1H3/t12-/m1/s1
InChIKeyXIPHKXBGRRKPAR-GFCCVEGCSA-N
MW498.48 g/mol
LogP5.47
Rot. Bonds6

About 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide

6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (PubChem CID 66731317) has the molecular formula C22H19F5N4O2S and a molecular weight of 498.48 g/mol. Its IUPAC name is 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
PubChem CID66731317
Molecular FormulaC22H19F5N4O2S
Molecular Weight498.48 g/mol
Exact Mass498.11
IUPAC Name6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
SMILESC[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C(F)F)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C22H19F5N4O2S/c1-12(22(25,26)27)30-34(32,33)15-6-8-18(29-11-15)20-17(10-28)16-7-5-13(21(23)24)9-19(16)31(20)14-3-2-4-14/h5-9,11-12,14,21,30H,2-4H2,1H3/t12-/m1/s1
InChIKeyXIPHKXBGRRKPAR-GFCCVEGCSA-N
XLogP5.47
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.47
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-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide (CID 66731317) is 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is C[C@@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(C(F)F)cc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
The InChIKey is XIPHKXBGRRKPAR-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H19F5N4O2S/c1-12(22(25,26)27)30-34(32,33)15-6-8-18(29-11-15)20-17(10-28)16-7-5-13(21(23)24)9-19(16)31(20)14-3-2-4-14/h5-9,11-12,14,21,30H,2-4H2,1H3/t12-/m1/s1.
What are the key properties of 6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide?
6-[3-cyano-1-cyclobutyl-6-(difluoromethyl)indol-2-yl]-N-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide has a molecular weight of 498.48 g/mol, XLogP of 5.47, 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-[(2R)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 66731317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).