5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

C23H22F2N4O2 — CID 52939167

IUPAC5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(F)F)no2)cc1C#N
InChIInChI=1S/C23H22F2N4O2/c1-13(2)30-20-9-6-14(10-15(20)11-26)23-28-22(29-31-23)18-5-3-4-17-16(18)7-8-19(17)27-12-21(24)25/h3-6,9-10,13,19,21,27H,7-8,12H2,1-2H3/t19-/m1/s1
InChIKeyIVXNURBUWMRJKE-LJQANCHMSA-N
MW424.45 g/mol
LogP4.90
Rot. Bonds7

About 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile

5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52939167) has the molecular formula C23H22F2N4O2 and a molecular weight of 424.45 g/mol. Its IUPAC name is 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID52939167
Molecular FormulaC23H22F2N4O2
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Name5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(F)F)no2)cc1C#N
InChIInChI=1S/C23H22F2N4O2/c1-13(2)30-20-9-6-14(10-15(20)11-26)23-28-22(29-31-23)18-5-3-4-17-16(18)7-8-19(17)27-12-21(24)25/h3-6,9-10,13,19,21,27H,7-8,12H2,1-2H3/t19-/m1/s1
InChIKeyIVXNURBUWMRJKE-LJQANCHMSA-N
XLogP4.90
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The IUPAC name of 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52939167) is 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile.
What is the SMILES notation for 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The canonical SMILES for 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCC(F)F)no2)cc1C#N.
What is the InChIKey of 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is IVXNURBUWMRJKE-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22F2N4O2/c1-13(2)30-20-9-6-14(10-15(20)11-26)23-28-22(29-31-23)18-5-3-4-17-16(18)7-8-19(17)27-12-21(24)25/h3-6,9-10,13,19,21,27H,7-8,12H2,1-2H3/t19-/m1/s1.
What are the key properties of 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 424.45 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52939167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).