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

C23H23FN4O2 — CID 52938549

IUPAC5-[3-[(1R)-1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCCF)no2)cc1C#N
InChIInChI=1S/C23H23FN4O2/c1-14(2)29-21-9-6-15(12-16(21)13-25)23-27-22(28-30-23)19-5-3-4-18-17(19)7-8-20(18)26-11-10-24/h3-6,9,12,14,20,26H,7-8,10-11H2,1-2H3/t20-/m1/s1
InChIKeyFJOWSDOPYGNEAT-HXUWFJFHSA-N
MW406.46 g/mol
LogP4.61
Rot. Bonds7

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

5-[3-[(1R)-1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (PubChem CID 52938549) has the molecular formula C23H23FN4O2 and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[3-[(1R)-1-(2-fluoroethylamino)-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-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
PubChem CID52938549
Molecular FormulaC23H23FN4O2
Molecular Weight406.46 g/mol
Exact Mass406.18
IUPAC Name5-[3-[(1R)-1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NCCF)no2)cc1C#N
InChIInChI=1S/C23H23FN4O2/c1-14(2)29-21-9-6-15(12-16(21)13-25)23-27-22(28-30-23)19-5-3-4-18-17(19)7-8-20(18)26-11-10-24/h3-6,9,12,14,20,26H,7-8,10-11H2,1-2H3/t20-/m1/s1
InChIKeyFJOWSDOPYGNEAT-HXUWFJFHSA-N
XLogP4.61
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-1-(2-fluoroethylamino)-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-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile (CID 52938549) is 5-[3-[(1R)-1-(2-fluoroethylamino)-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-fluoroethylamino)-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-fluoroethylamino)-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]4NCCF)no2)cc1C#N.
What is the InChIKey of 5-[3-[(1R)-1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
The InChIKey is FJOWSDOPYGNEAT-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23FN4O2/c1-14(2)29-21-9-6-15(12-16(21)13-25)23-27-22(28-30-23)19-5-3-4-18-17(19)7-8-20(18)26-11-10-24/h3-6,9,12,14,20,26H,7-8,10-11H2,1-2H3/t20-/m1/s1.
What are the key properties of 5-[3-[(1R)-1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile?
5-[3-[(1R)-1-(2-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile has a molecular weight of 406.46 g/mol, XLogP of 4.61, 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-fluoroethylamino)-2,3-dihydro-1H-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile is sourced from PubChem (CID 52938549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).