(3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one

C24H26BrN5O3 — CID 147755228

IUPAC(3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one
SMILESCC(C)Nc1ncc(-c2nc(-c3cccc4c3CC[C@@]43CC(=O)N(CCO)C3)no2)cc1Br
InChIInChI=1S/C24H26BrN5O3/c1-14(2)27-22-19(25)10-15(12-26-22)23-28-21(29-33-23)17-4-3-5-18-16(17)6-7-24(18)11-20(32)30(13-24)8-9-31/h3-5,10,12,14,31H,6-9,11,13H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyHCZFAJCZTMFWLH-DEOSSOPVSA-N
MW512.41 g/mol
LogP3.79
Rot. Bonds6

About (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one

(3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one (PubChem CID 147755228) has the molecular formula C24H26BrN5O3 and a molecular weight of 512.41 g/mol. Its IUPAC name is (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one.

Molecular Properties

Compound Name(3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one
PubChem CID147755228
Molecular FormulaC24H26BrN5O3
Molecular Weight512.41 g/mol
Exact Mass511.12
IUPAC Name(3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one
SMILESCC(C)Nc1ncc(-c2nc(-c3cccc4c3CC[C@@]43CC(=O)N(CCO)C3)no2)cc1Br
InChIInChI=1S/C24H26BrN5O3/c1-14(2)27-22-19(25)10-15(12-26-22)23-28-21(29-33-23)17-4-3-5-18-16(17)6-7-24(18)11-20(32)30(13-24)8-9-31/h3-5,10,12,14,31H,6-9,11,13H2,1-2H3,(H,26,27)/t24-/m0/s1
InChIKeyHCZFAJCZTMFWLH-DEOSSOPVSA-N
XLogP3.79
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one with MolForge

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Related Compounds

5-[3-[1'-(3-hydroxypropyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxypyridine-3-carbonitrile
CID 167297686
(3R)-7-[5-(2-chlorophenyl)-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one
CID 146369708
2-[3-[(1S)-1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 146369651
3-[7-[5-(5-cyano-6-propan-2-yloxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-2'-oxospiro[1,2-dihydroindene-3,4'-pyrrolidine]-1'-yl]propanoic acid
CID 167297675
5-[3-[(1R)-1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,5'-piperidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,5'-piperidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(5R)-1'-(2-hydroxyethyl)-2'-oxospiro[7,8-dihydro-6H-naphthalene-5,4'-pyrrolidine]-1-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(5S)-1'-(2-hydroxyethyl)-2'-oxospiro[7,8-dihydro-6H-naphthalene-5,4'-pyrrolidine]-1-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1S)-1'-(2-hydroxyethyl)spiro[2,3-dihydroindene-1,3'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[(1R)-1'-(2-hydroxyethyl)spiro[2,3-dihydroindene-1,3'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 158228696
1'-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N'-hydroxy-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-carboximidamide;3-cyanobenzoic acid;bis(3-[3-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]benzonitrile)
CID 162170565
2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2'-oxospiro[1,2-dihydroindene-3,4'-pyrrolidine]-1'-yl]acetic acid;2-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]-2'-oxospiro[1,2-dihydroindene-3,4'-pyrrolidine]-1'-yl]-N,N-dimethylacetamide;5-[3-[1'-[2-(dimethylamino)ethyl]-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile;5-[3-[1'-(2-methylsulfonylethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 157160886
2-bromo-5-iodopyrazine;5-(5-bromopyrazin-2-yl)-2-propan-2-yloxybenzonitrile;bis(5-[5-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]pyrazin-2-yl]-2-propan-2-yloxybenzonitrile);5-[5-(2'-oxo-1'-propylspiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl)pyrazin-2-yl]-2-propan-2-yloxybenzonitrile;2-propan-2-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1'-propyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one
CID 160648090
4-[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]-4-oxobutanoic acid
CID 167296506
5-[C-ethyl-N-[1-[1'-(2-hydroxyethyl)-2'-oxospiro[2,3-dihydroindene-1,4'-pyrrolidine]-4-yl]ethenyl]carbonimidoyl]-2-propan-2-yloxybenzonitrile
CID 166737035
5-[3-[(3aS,8bR)-3a,8b-diamino-1-(2-hydroxyethyl)-3,4-dihydro-2H-indeno[1,2-b]pyrrol-5-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxybenzonitrile
CID 155337042
tert-butyl N-[1-[[7-[5-(3-cyano-4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-3-yl]spiro[1,2-dihydroindene-3,3'-pyrrolidine]-1'-yl]methyl]cyclopropyl]carbamate
CID 167296493

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one?
The IUPAC name of (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one (CID 147755228) is (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one.
What is the SMILES notation for (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one?
The canonical SMILES for (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one is CC(C)Nc1ncc(-c2nc(-c3cccc4c3CC[C@@]43CC(=O)N(CCO)C3)no2)cc1Br.
What is the InChIKey of (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one?
The InChIKey is HCZFAJCZTMFWLH-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H26BrN5O3/c1-14(2)27-22-19(25)10-15(12-26-22)23-28-21(29-33-23)17-4-3-5-18-16(17)6-7-24(18)11-20(32)30(13-24)8-9-31/h3-5,10,12,14,31H,6-9,11,13H2,1-2H3,(H,26,27)/t24-/m0/s1.
What are the key properties of (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one?
(3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one has a molecular weight of 512.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-7-[5-[5-bromo-6-(propan-2-ylamino)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-1'-(2-hydroxyethyl)spiro[1,2-dihydroindene-3,4'-pyrrolidine]-2'-one is sourced from PubChem (CID 147755228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).