3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid

C26H19F8N3O5S — CID 122679220

IUPAC3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CC3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4C3(S(=O)(=O)c3ccc(F)cc3)C2)n[nH]1
InChIInChI=1S/C26H19F8N3O5S/c27-16-4-6-17(7-5-16)43(41,42)23-12-37(21(38)19-10-20(22(39)40)36-35-19)11-15(23)2-1-13-9-14(3-8-18(13)23)24(28,25(29,30)31)26(32,33)34/h3-10,15H,1-2,11-12H2,(H,35,36)(H,39,40)
InChIKeyMXYDJKMYDLFHBN-UHFFFAOYSA-N
MW637.51 g/mol
LogP4.92
Rot. Bonds5

About 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid

3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid (PubChem CID 122679220) has the molecular formula C26H19F8N3O5S and a molecular weight of 637.51 g/mol. Its IUPAC name is 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
PubChem CID122679220
Molecular FormulaC26H19F8N3O5S
Molecular Weight637.51 g/mol
Exact Mass637.09
IUPAC Name3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(=O)N2CC3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4C3(S(=O)(=O)c3ccc(F)cc3)C2)n[nH]1
InChIInChI=1S/C26H19F8N3O5S/c27-16-4-6-17(7-5-16)43(41,42)23-12-37(21(38)19-10-20(22(39)40)36-35-19)11-15(23)2-1-13-9-14(3-8-18(13)23)24(28,25(29,30)31)26(32,33)34/h3-10,15H,1-2,11-12H2,(H,35,36)(H,39,40)
InChIKeyMXYDJKMYDLFHBN-UHFFFAOYSA-N
XLogP4.92
TPSA120.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.51
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1,2-oxazole-3-carboxylic acid
CID 122678829
2-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]pyran-4-one
CID 122679239
[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(5H-pyrrolo[2,3-b]pyrazin-7-yl)methanol
CID 139386970
(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2-oxo-1,3a,4,5-tetrahydrobenzo[e]indole-3-carboxylic acid
CID 122669168
2-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]acetic acid
CID 138592494
5-[[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]methyl]benzene-1,3-dicarboxylic acid
CID 166668721
[(3S,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 134491401
4-[(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carbonyl]benzenesulfonamide
CID 139386960
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]prop-2-yn-1-one
CID 122678520
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-one
CID 122678665
1-[(3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-2-pyrimidin-5-ylethanone
CID 122678845
tert-butyl (3aR,9bR)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole-3-carboxylate
CID 122669223

Frequently Asked Questions

What is the IUPAC name of 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid (CID 122679220) is 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(C(=O)N2CC3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4C3(S(=O)(=O)c3ccc(F)cc3)C2)n[nH]1.
What is the InChIKey of 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
The InChIKey is MXYDJKMYDLFHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F8N3O5S/c27-16-4-6-17(7-5-16)43(41,42)23-12-37(21(38)19-10-20(22(39)40)36-35-19)11-15(23)2-1-13-9-14(3-8-18(13)23)24(28,25(29,30)31)26(32,33)34/h3-10,15H,1-2,11-12H2,(H,35,36)(H,39,40).
What are the key properties of 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid?
3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid has a molecular weight of 637.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindole-2-carbonyl]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 122679220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).