(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)

C24H22BrF6N5O6 — CID 117073497

About (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)

(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) (PubChem CID 117073497) has the molecular formula C24H22BrF6N5O6 and a molecular weight of 670.36 g/mol. Its IUPAC name is (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).

Molecular Properties

• Compound Name: (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)
• PubChem CID: 117073497
• Molecular Formula: C24H22BrF6N5O6
• Molecular Weight: 670.36 g/mol
• Exact Mass: 669.07
• IUPAC Name: (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)
• SMILES: N[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(c2nc(-c3ccncc3)no2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H20BrN5O2.2C2HF3O2/c21-16-3-1-13(2-4-16)11-17(22)20(27)26-10-7-15(12-26)19-24-18(25-28-19)14-5-8-23-9-6-14;2*3-2(4,5)1(6)7/h1-6,8-9,15,17H,7,10-12,22H2;2*(H,6,7)/t15?,17-;;/m0../s1
• InChIKey: FMFVXYVWCRHWEE-ROYLLHSSSA-N
• XLogP: 4.05
• TPSA: 172.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	670.36
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (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)?

The IUPAC name of (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) is (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).

What is the SMILES notation for (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)?

The canonical SMILES for (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) is N[C@@H](Cc1ccc(Br)cc1)C(=O)N1CCC(c2nc(-c3ccncc3)no2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (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)?

The InChIKey is FMFVXYVWCRHWEE-ROYLLHSSSA-N. The full InChI is InChI=1S/C20H20BrN5O2.2C2HF3O2/c21-16-3-1-13(2-4-16)11-17(22)20(27)26-10-7-15(12-26)19-24-18(25-28-19)14-5-8-23-9-6-14;2*3-2(4,5)1(6)7/h1-6,8-9,15,17H,7,10-12,22H2;2*(H,6,7)/t15?,17-;;/m0../s1.

What are the key properties of (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)?

(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) has a molecular weight of 670.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (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) is sourced from PubChem (CID 117073497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).