[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]-(1H-pyrazol-5-yl)methanone

C25H19F8N3O3S — CID 122679245

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]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H19F8N3O3S/c26-17-4-6-18(7-5-17)40(38,39)22-13-36(21(37)20-9-10-34-35-20)12-16(22)2-1-14-11-15(3-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h3-11,16H,1-2,12-13H2,(H,34,35)
InChIKeyAQIYHAJEGVCYRC-UHFFFAOYSA-N
MW593.50 g/mol
LogP5.23
Rot. Bonds4

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]-(1H-pyrazol-5-yl)methanone

[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]-(1H-pyrazol-5-yl)methanone (PubChem CID 122679245) has the molecular formula C25H19F8N3O3S and a molecular weight of 593.50 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]-(1H-pyrazol-5-yl)methanone.

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]-(1H-pyrazol-5-yl)methanone
PubChem CID122679245
Molecular FormulaC25H19F8N3O3S
Molecular Weight593.50 g/mol
Exact Mass593.10
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]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C25H19F8N3O3S/c26-17-4-6-18(7-5-17)40(38,39)22-13-36(21(37)20-9-10-34-35-20)12-16(22)2-1-14-11-15(3-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h3-11,16H,1-2,12-13H2,(H,34,35)
InChIKeyAQIYHAJEGVCYRC-UHFFFAOYSA-N
XLogP5.23
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.50
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-(1H-pyrazol-5-yl)methanone with MolForge

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Related Compounds

US10273259, Example 601
CID 122678724
US10273259, Example 595
CID 122679220
US10435369, Example 38
CID 134491301
US11396502, Example 9
CID 146546311
1H-pyrazol-5-yl-[4-[2-[3-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 68524603
N-(2,2,2-trifluoroethyl)-N-[4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-1H-pyrazole-5-carboxamide
CID 88932852
N-(2,2,2-trifluoroethyl)-N-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]cyclohexyl]-1H-pyrazole-5-carboxamide
CID 88932889
N-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 88932978
N-[2,2,2-trifluoro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonylcyclohexyl]ethyl]-1H-pyrazole-5-carboxamide
CID 88932979
[9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-3,3a,4,5-tetrahydro-1H-benzo[e]isoindol-2-yl]-(1H-pyrazol-5-yl)methanone
CID 122676523
[(3R,3aS,9bS)-9b-(4-fluorophenyl)sulfonyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrocyclopenta[a]naphthalen-3-yl]-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 134488303
N-[(3-aminophenyl)sulfonyl-(2-fluoro-3-methylphenyl)-(2,4,6-trimethylphenyl)methyl]-1H-pyrazole-5-carboxamide
CID 142737560

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]-(1H-pyrazol-5-yl)methanone?
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]-(1H-pyrazol-5-yl)methanone (CID 122679245) 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]-(1H-pyrazol-5-yl)methanone.
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]-(1H-pyrazol-5-yl)methanone?
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]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CC2CCc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3C2(S(=O)(=O)c2ccc(F)cc2)C1.
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]-(1H-pyrazol-5-yl)methanone?
The InChIKey is AQIYHAJEGVCYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F8N3O3S/c26-17-4-6-18(7-5-17)40(38,39)22-13-36(21(37)20-9-10-34-35-20)12-16(22)2-1-14-11-15(3-8-19(14)22)23(27,24(28,29)30)25(31,32)33/h3-11,16H,1-2,12-13H2,(H,34,35).
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]-(1H-pyrazol-5-yl)methanone?
[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]-(1H-pyrazol-5-yl)methanone has a molecular weight of 593.50 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 122679245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).