[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

C28H22F8N4O3S — CID 139386970

IUPAC[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
SMILESO=S(=O)(c1ccc(F)cc1)C12CN(C(O)c3c[nH]c4nccnc34)CC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C28H22F8N4O3S/c29-18-4-6-19(7-5-18)44(42,43)25-14-40(24(41)20-12-39-23-22(20)37-9-10-38-23)13-17(25)2-1-15-11-16(3-8-21(15)25)26(30,27(31,32)33)28(34,35)36/h3-12,17,24,41H,1-2,13-14H2,(H,38,39)
InChIKeyMJPYLCHFAADMFO-UHFFFAOYSA-N
MW646.56 g/mol
LogP5.62
Rot. Bonds5

About [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

[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 (PubChem CID 139386970) has the molecular formula C28H22F8N4O3S and a molecular weight of 646.56 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID139386970
Molecular FormulaC28H22F8N4O3S
Molecular Weight646.56 g/mol
Exact Mass646.13
IUPAC Name[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
SMILESO=S(=O)(c1ccc(F)cc1)C12CN(C(O)c3c[nH]c4nccnc34)CC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12
InChIInChI=1S/C28H22F8N4O3S/c29-18-4-6-19(7-5-18)44(42,43)25-14-40(24(41)20-12-39-23-22(20)37-9-10-38-23)13-17(25)2-1-15-11-16(3-8-21(15)25)26(30,27(31,32)33)28(34,35)36/h3-12,17,24,41H,1-2,13-14H2,(H,38,39)
InChIKeyMJPYLCHFAADMFO-UHFFFAOYSA-N
XLogP5.62
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.56
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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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
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
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
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
(3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-3-(1H-imidazol-2-ylmethyl)-2,3a,4,5-tetrahydro-1H-benzo[e]indole
CID 138592499
(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
[(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
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
1-[(3R,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]ethanamine
CID 134510911
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 [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=S(=O)(c1ccc(F)cc1)C12CN(C(O)c3c[nH]c4nccnc34)CC1CCc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc12.
What is the InChIKey of [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?
The InChIKey is MJPYLCHFAADMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F8N4O3S/c29-18-4-6-19(7-5-18)44(42,43)25-14-40(24(41)20-12-39-23-22(20)37-9-10-38-23)13-17(25)2-1-15-11-16(3-8-21(15)25)26(30,27(31,32)33)28(34,35)36/h3-12,17,24,41H,1-2,13-14H2,(H,38,39).
What are the key properties of [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?
[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 has a molecular weight of 646.56 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 139386970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).