1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide

C22H21F6N3O5S2 — CID 176915459

IUPAC1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide
SMILES[2H]C([2H])([2H])Oc1nc(C(F)(F)F)c(F)cc1NS(=O)(=O)c1cn(S(=O)(=O)C2(C)C=CC=CC2(F)F)c2c1CCCC2
InChIInChI=1S/C22H21F6N3O5S2/c1-20(9-5-6-10-21(20,24)25)38(34,35)31-12-17(13-7-3-4-8-16(13)31)37(32,33)30-15-11-14(23)18(22(26,27)28)29-19(15)36-2/h5-6,9-12,30H,3-4,7-8H2,1-2H3/i2D3
InChIKeyXOYYFXYAWJYSDG-BMSJAHLVSA-N
MW588.57 g/mol
LogP4.43
Rot. Bonds7

About 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide

1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide (PubChem CID 176915459) has the molecular formula C22H21F6N3O5S2 and a molecular weight of 588.57 g/mol. Its IUPAC name is 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide.

Molecular Properties

Compound Name1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide
PubChem CID176915459
Molecular FormulaC22H21F6N3O5S2
Molecular Weight588.57 g/mol
Exact Mass588.10
IUPAC Name1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide
SMILES[2H]C([2H])([2H])Oc1nc(C(F)(F)F)c(F)cc1NS(=O)(=O)c1cn(S(=O)(=O)C2(C)C=CC=CC2(F)F)c2c1CCCC2
InChIInChI=1S/C22H21F6N3O5S2/c1-20(9-5-6-10-21(20,24)25)38(34,35)31-12-17(13-7-3-4-8-16(13)31)37(32,33)30-15-11-14(23)18(22(26,27)28)29-19(15)36-2/h5-6,9-12,30H,3-4,7-8H2,1-2H3/i2D3
InChIKeyXOYYFXYAWJYSDG-BMSJAHLVSA-N
XLogP4.43
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.57
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide?
The IUPAC name of 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide (CID 176915459) is 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide.
What is the SMILES notation for 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide?
The canonical SMILES for 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide is [2H]C([2H])([2H])Oc1nc(C(F)(F)F)c(F)cc1NS(=O)(=O)c1cn(S(=O)(=O)C2(C)C=CC=CC2(F)F)c2c1CCCC2.
What is the InChIKey of 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide?
The InChIKey is XOYYFXYAWJYSDG-BMSJAHLVSA-N. The full InChI is InChI=1S/C22H21F6N3O5S2/c1-20(9-5-6-10-21(20,24)25)38(34,35)31-12-17(13-7-3-4-8-16(13)31)37(32,33)30-15-11-14(23)18(22(26,27)28)29-19(15)36-2/h5-6,9-12,30H,3-4,7-8H2,1-2H3/i2D3.
What are the key properties of 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide?
1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide has a molecular weight of 588.57 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-difluoro-1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-N-[5-fluoro-2-(trideuteriomethoxy)-6-(trifluoromethyl)-3-pyridinyl]-4,5,6,7-tetrahydroindole-3-sulfonamide is sourced from PubChem (CID 176915459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).