2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one

C24H26FN3O2 — CID 163382195

IUPAC2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one
SMILESCc1nn(C)c2ccc(-c3c(F)ccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc12
InChIInChI=1S/C24H26FN3O2/c1-13-17-11-15(8-10-19(17)27(4)26-13)20-18(25)9-7-16-12-28(23(29)21(16)20)22(14-5-6-14)24(2,3)30/h7-11,14,22,30H,5-6,12H2,1-4H3
InChIKeyVYZUIKZIXAEXIJ-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.19
Rot. Bonds4

About 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one

2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one (PubChem CID 163382195) has the molecular formula C24H26FN3O2 and a molecular weight of 407.49 g/mol. Its IUPAC name is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one
PubChem CID163382195
Molecular FormulaC24H26FN3O2
Molecular Weight407.49 g/mol
Exact Mass407.20
IUPAC Name2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one
SMILESCc1nn(C)c2ccc(-c3c(F)ccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc12
InChIInChI=1S/C24H26FN3O2/c1-13-17-11-15(8-10-19(17)27(4)26-13)20-18(25)9-7-16-12-28(23(29)21(16)20)22(14-5-6-14)24(2,3)30/h7-11,14,22,30H,5-6,12H2,1-4H3
InChIKeyVYZUIKZIXAEXIJ-UHFFFAOYSA-N
XLogP4.19
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one with MolForge

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Related Compounds

2-[3-[2-[[Cyclopropanecarbonyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-methylindazol-1-yl]acetic acid
CID 71223479
US10723742, Example 204
CID 135339702
US10723742, Example 147
CID 135339825
WO2022115301, Example 24
CID 163382469
(2S,4R)-1-[2-(3-Acetyl-indazol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carboxylic acid ((1S,2R)-2-phenyl-cyclopropyl)-amide
CID 118073491
(2S,4R)-1-[2-(3-Acetyl-indazol-1-yl)-acetyl]-4-fluoro-pyrrolidine-2-carboxylic acid ((1R,2S)-2-phenyl-cyclopropyl)-amide
CID 118073506
US10723742, Example 181
CID 135339523
WO2022115301, Example 11
CID 163382312
WO2022115301, Example 12
CID 163382146
WO2022115301, Example 15
CID 163382171
[2-Benzyl-2-(hydroxymethyl)pyrrolidin-1-yl]-(1-methylindazol-3-yl)methanone
CID 71837195
N-[1-(4-fluorobenzyl)-5-oxopyrrolidin-3-yl]-1,5-dimethyl-1H-indazole-3-carboxamide
CID 56907770

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one?
The IUPAC name of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one (CID 163382195) is 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one.
What is the SMILES notation for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one?
The canonical SMILES for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one is Cc1nn(C)c2ccc(-c3c(F)ccc4c3C(=O)N(C(C3CC3)C(C)(C)O)C4)cc12.
What is the InChIKey of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one?
The InChIKey is VYZUIKZIXAEXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O2/c1-13-17-11-15(8-10-19(17)27(4)26-13)20-18(25)9-7-16-12-28(23(29)21(16)20)22(14-5-6-14)24(2,3)30/h7-11,14,22,30H,5-6,12H2,1-4H3.
What are the key properties of 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one?
2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one has a molecular weight of 407.49 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyl-2-hydroxy-2-methylpropyl)-7-(1,3-dimethylindazol-5-yl)-6-fluoro-3H-isoindol-1-one is sourced from PubChem (CID 163382195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).