[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

C26H24F5N3O — CID 122676523

IUPAC[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
SMILESCC(F)(c1ccc2c(c1)CCC1CN(C(=O)c3ccn[nH]3)CC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C26H24F5N3O/c1-24(28,26(29,30)31)18-6-9-21-17(12-18)4-5-19-14-34(23(35)22-10-11-32-33-22)15-25(19,21)13-16-2-7-20(27)8-3-16/h2-3,6-12,19H,4-5,13-15H2,1H3,(H,32,33)
InChIKeySFYADSFILKVVGS-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.49
Rot. Bonds4

About [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

[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 (PubChem CID 122676523) has the molecular formula C26H24F5N3O and a molecular weight of 489.49 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID122676523
Molecular FormulaC26H24F5N3O
Molecular Weight489.49 g/mol
Exact Mass489.18
IUPAC Name[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
SMILESCC(F)(c1ccc2c(c1)CCC1CN(C(=O)c3ccn[nH]3)CC21Cc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C26H24F5N3O/c1-24(28,26(29,30)31)18-6-9-21-17(12-18)4-5-19-14-34(23(35)22-10-11-32-33-22)15-25(19,21)13-16-2-7-20(27)8-3-16/h2-3,6-12,19H,4-5,13-15H2,1H3,(H,32,33)
InChIKeySFYADSFILKVVGS-UHFFFAOYSA-N
XLogP5.49
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [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 with MolForge

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Related Compounds

US10273259, Example 611
CID 122679245
N-(((5R,8S)-3-(2,6-difluorophenyl)-9,9-dimethyl-5,6,7,8-tetrahydro-5,8-methanocinnolin-8-yl)methyl)-N-ethyl-1H-pyrazole-3-carboxamide
CID 134324697
2-[3-[(2S)-1-(4-methyl-1H-pyrazol-5-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360642
3-fluoranyl-~{N}-methyl-5-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
CID 164572181
N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 48427040
N-[2-(dimethylamino)ethyl]-N-[[3-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 51097151
(3S*,4R*)-N,N-dimethyl-4-(4-methylphenyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]-3-pyrrolidinamine
CID 70773107
N-[2-(dimethylamino)-2-oxo-1-[3-(trifluoromethyl)phenyl]ethyl]-5-(5-methyl-1H-pyrazol-4-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172440527
N-((2R)-1-(4-(1H-indazol-5-yl)-2-methyl-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)-3-methyl-1-oxobutan-2-yl)-2-fluoro-5-(trifluoromethyl)benzamide
CID 164570238
WO2025045746, Example 41
CID 176235803
WO2025045746, Example 74
CID 176235812
WO2025045746, Example 71
CID 176235813

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(F)(c1ccc2c(c1)CCC1CN(C(=O)c3ccn[nH]3)CC21Cc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is SFYADSFILKVVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F5N3O/c1-24(28,26(29,30)31)18-6-9-21-17(12-18)4-5-19-14-34(23(35)22-10-11-32-33-22)15-25(19,21)13-16-2-7-20(27)8-3-16/h2-3,6-12,19H,4-5,13-15H2,1H3,(H,32,33).
What are the key properties of [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?
[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 has a molecular weight of 489.49 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 122676523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).