2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one

C24H24F3N3O2 — CID 163381891

IUPAC2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one
SMILESCn1nc(C(F)(F)F)c2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc21
InChIInChI=1S/C24H24F3N3O2/c1-23(2,32)21(13-7-8-13)30-12-15-5-4-6-16(19(15)22(30)31)14-9-10-18-17(11-14)20(24(25,26)27)28-29(18)3/h4-6,9-11,13,21,32H,7-8,12H2,1-3H3/t21-/m1/s1
InChIKeyLVBOGKDJIXOHMC-OAQYLSRUSA-N
MW443.47 g/mol
LogP4.76
Rot. Bonds4

About 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one

2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one (PubChem CID 163381891) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one
PubChem CID163381891
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one
SMILESCn1nc(C(F)(F)F)c2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc21
InChIInChI=1S/C24H24F3N3O2/c1-23(2,32)21(13-7-8-13)30-12-15-5-4-6-16(19(15)22(30)31)14-9-10-18-17(11-14)20(24(25,26)27)28-29(18)3/h4-6,9-11,13,21,32H,7-8,12H2,1-3H3/t21-/m1/s1
InChIKeyLVBOGKDJIXOHMC-OAQYLSRUSA-N
XLogP4.76
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one (CID 163381891) is 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one is Cn1nc(C(F)(F)F)c2cc(-c3cccc4c3C(=O)N([C@H](C3CC3)C(C)(C)O)C4)ccc21.
What is the InChIKey of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one?
The InChIKey is LVBOGKDJIXOHMC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-23(2,32)21(13-7-8-13)30-12-15-5-4-6-16(19(15)22(30)31)14-9-10-18-17(11-14)20(24(25,26)27)28-29(18)3/h4-6,9-11,13,21,32H,7-8,12H2,1-3H3/t21-/m1/s1.
What are the key properties of 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one?
2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one has a molecular weight of 443.47 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-cyclopropyl-2-hydroxy-2-methylpropyl]-7-[1-methyl-3-(trifluoromethyl)indazol-5-yl]-3H-isoindol-1-one is sourced from PubChem (CID 163381891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).