2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

C23H20BrF6N5O6 — CID 117073493

IUPAC2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)N1CCC(c2nc(-c3ccncc3)no2)C1)c1ccc(Br)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18BrN5O2.2C2HF3O2/c20-15-3-1-12(2-4-15)16(21)19(26)25-10-7-14(11-25)18-23-17(24-27-18)13-5-8-22-9-6-13;2*3-2(4,5)1(6)7/h1-6,8-9,14,16H,7,10-11,21H2;2*(H,6,7)
InChIKeyWZMHXESKKCODSQ-UHFFFAOYSA-N
MW656.33 g/mol
LogP4.18
Rot. Bonds4

About 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)

2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117073493) has the molecular formula C23H20BrF6N5O6 and a molecular weight of 656.33 g/mol. Its IUPAC name is 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
PubChem CID117073493
Molecular FormulaC23H20BrF6N5O6
Molecular Weight656.33 g/mol
Exact Mass655.05
IUPAC Name2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)N1CCC(c2nc(-c3ccncc3)no2)C1)c1ccc(Br)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18BrN5O2.2C2HF3O2/c20-15-3-1-12(2-4-15)16(21)19(26)25-10-7-14(11-25)18-23-17(24-27-18)13-5-8-22-9-6-13;2*3-2(4,5)1(6)7/h1-6,8-9,14,16H,7,10-11,21H2;2*(H,6,7)
InChIKeyWZMHXESKKCODSQ-UHFFFAOYSA-N
XLogP4.18
TPSA172.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.33
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(2S)-2-amino-3-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
CID 117073497
1-[3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-chloropropan-1-one
CID 3648910
[(3R)-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93100919
5-[1-[(3,5-dimethoxyphenyl)methyl]pyrrolidin-3-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;bis(2,2,2-trifluoroacetic acid)
CID 117074418
tert-butyl (2R)-2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate;2,2,2-trifluoroacetic acid
CID 117073543
5-[(9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-3-pyridin-4-yl-1,2,4-oxadiazole;2,2,2-trifluoroacetic acid
CID 154888490
4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 4183406
1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 87051841
4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-tert-butylpiperidine-1-carboxamide
CID 42760759
1-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760259
1-adamantyl-[4-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 4310727
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012998

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) (CID 117073493) is 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is NC(C(=O)N1CCC(c2nc(-c3ccncc3)no2)C1)c1ccc(Br)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WZMHXESKKCODSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5O2.2C2HF3O2/c20-15-3-1-12(2-4-15)16(21)19(26)25-10-7-14(11-25)18-23-17(24-27-18)13-5-8-22-9-6-13;2*3-2(4,5)1(6)7/h1-6,8-9,14,16H,7,10-11,21H2;2*(H,6,7).
What are the key properties of 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid)?
2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 656.33 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-bromophenyl)-1-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]ethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117073493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).