6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one

C24H21F2N5O2 — CID 138597745

IUPAC6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1n1cc2ccccc2n1
InChIInChI=1S/C24H21F2N5O2/c25-21(26)23-28-27-22(33-23)14-9-10-15-12-30(24(32)17(15)11-14)19-7-3-4-8-20(19)31-13-16-5-1-2-6-18(16)29-31/h1-2,5-6,9-11,13,19-21H,3-4,7-8,12H2/t19-,20-/m1/s1
InChIKeyLEOAZOXBIRNVLF-WOJBJXKFSA-N
MW449.46 g/mol
LogP5.16
Rot. Bonds4

About 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one

6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one (PubChem CID 138597745) has the molecular formula C24H21F2N5O2 and a molecular weight of 449.46 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one
PubChem CID138597745
Molecular FormulaC24H21F2N5O2
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1n1cc2ccccc2n1
InChIInChI=1S/C24H21F2N5O2/c25-21(26)23-28-27-22(33-23)14-9-10-15-12-30(24(32)17(15)11-14)19-7-3-4-8-20(19)31-13-16-5-1-2-6-18(16)29-31/h1-2,5-6,9-11,13,19-21H,3-4,7-8,12H2/t19-,20-/m1/s1
InChIKeyLEOAZOXBIRNVLF-WOJBJXKFSA-N
XLogP5.16
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one?
The IUPAC name of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one (CID 138597745) is 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one is O=C1c2cc(-c3nnc(C(F)F)o3)ccc2CN1[C@@H]1CCCC[C@H]1n1cc2ccccc2n1.
What is the InChIKey of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one?
The InChIKey is LEOAZOXBIRNVLF-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H21F2N5O2/c25-21(26)23-28-27-22(33-23)14-9-10-15-12-30(24(32)17(15)11-14)19-7-3-4-8-20(19)31-13-16-5-1-2-6-18(16)29-31/h1-2,5-6,9-11,13,19-21H,3-4,7-8,12H2/t19-,20-/m1/s1.
What are the key properties of 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one?
6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one has a molecular weight of 449.46 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-[(1R,2R)-2-indazol-2-ylcyclohexyl]-3H-isoindol-1-one is sourced from PubChem (CID 138597745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).