6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide

C22H20F4N4O2S2 — CID 151660570

IUPAC6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(S)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C22H20F4N4O2S2/c1-2-20(22(24,25)26)29-34(31,32)13-6-7-17(28-11-13)21-15(10-27)14-8-16(23)19(33)9-18(14)30(21)12-4-3-5-12/h6-9,11-12,20,29,33H,2-5H2,1H3/t20-/m0/s1
InChIKeyQWLCUQCOQODGQM-FQEVSTJZSA-N
MW512.55 g/mol
LogP5.35
Rot. Bonds6

About 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide

6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide (PubChem CID 151660570) has the molecular formula C22H20F4N4O2S2 and a molecular weight of 512.55 g/mol. Its IUPAC name is 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide
PubChem CID151660570
Molecular FormulaC22H20F4N4O2S2
Molecular Weight512.55 g/mol
Exact Mass512.10
IUPAC Name6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide
SMILESCC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(S)cc3n2C2CCC2)nc1)C(F)(F)F
InChIInChI=1S/C22H20F4N4O2S2/c1-2-20(22(24,25)26)29-34(31,32)13-6-7-17(28-11-13)21-15(10-27)14-8-16(23)19(33)9-18(14)30(21)12-4-3-5-12/h6-9,11-12,20,29,33H,2-5H2,1H3/t20-/m0/s1
InChIKeyQWLCUQCOQODGQM-FQEVSTJZSA-N
XLogP5.35
TPSA87.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide (CID 151660570) is 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide is CC[C@H](NS(=O)(=O)c1ccc(-c2c(C#N)c3cc(F)c(S)cc3n2C2CCC2)nc1)C(F)(F)F.
What is the InChIKey of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide?
The InChIKey is QWLCUQCOQODGQM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20F4N4O2S2/c1-2-20(22(24,25)26)29-34(31,32)13-6-7-17(28-11-13)21-15(10-27)14-8-16(23)19(33)9-18(14)30(21)12-4-3-5-12/h6-9,11-12,20,29,33H,2-5H2,1H3/t20-/m0/s1.
What are the key properties of 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide?
6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide has a molecular weight of 512.55 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyano-1-cyclobutyl-5-fluoro-6-sulfanylindol-2-yl)-N-[(2S)-1,1,1-trifluorobutan-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 151660570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).