(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

C23H21F9N4O8 — CID 25142981

IUPAC(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N4O4.2C2HF3O2/c20-19(21,22)16-4-2-10-25(16)18(27)14(23)11-12-5-7-13(8-6-12)30-17-15(26(28)29)3-1-9-24-17;2*3-2(4,5)1(6)7/h1,3,5-9,14,16H,2,4,10-11,23H2;2*(H,6,7)/t14-,16-;;/m0../s1
InChIKeyNZGQRUKWDXTEBR-UQUANJBCSA-N
MW652.42 g/mol
LogP4.47
Rot. Bonds6

About (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)

(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25142981) has the molecular formula C23H21F9N4O8 and a molecular weight of 652.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID25142981
Molecular FormulaC23H21F9N4O8
Molecular Weight652.42 g/mol
Exact Mass652.12
IUPAC Name(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)
SMILESN[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19F3N4O4.2C2HF3O2/c20-19(21,22)16-4-2-10-25(16)18(27)14(23)11-12-5-7-13(8-6-12)30-17-15(26(28)29)3-1-9-24-17;2*3-2(4,5)1(6)7/h1,3,5-9,14,16H,2,4,10-11,23H2;2*(H,6,7)/t14-,16-;;/m0../s1
InChIKeyNZGQRUKWDXTEBR-UQUANJBCSA-N
XLogP4.47
TPSA186.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.42
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]phenoxy]pyridine-3-carbonitrile
CID 25142839
(2S)-1-[2-[[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-oxopropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 70306249
(2S)-1-[(2S)-2-amino-3-[4-[(5-nitro-2-pyridinyl)oxy]phenyl]propanoyl]pyrrolidine-2-carboxamide
CID 25143118
1-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]ethanone
CID 40676941
3-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 55138995
(2S)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[(2S)-1-[[(2R)-1-amino-3-[(3-nitro-2-pyridinyl)sulfanyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
CID 102067155
(2R)-2-amino-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 107218086
2-[4-[(4-methylphenyl)methoxy]phenoxy]-3-nitropyridine
CID 139780070
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
3-nitro-2-phenoxypyridine;2-phenoxypyridin-3-amine
CID 160580310
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
CID 72697063
1-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 103868722

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 25142981) is (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is N[C@@H](Cc1ccc(Oc2ncccc2[N+](=O)[O-])cc1)C(=O)N1CCC[C@H]1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is NZGQRUKWDXTEBR-UQUANJBCSA-N. The full InChI is InChI=1S/C19H19F3N4O4.2C2HF3O2/c20-19(21,22)16-4-2-10-25(16)18(27)14(23)11-12-5-7-13(8-6-12)30-17-15(26(28)29)3-1-9-24-17;2*3-2(4,5)1(6)7/h1,3,5-9,14,16H,2,4,10-11,23H2;2*(H,6,7)/t14-,16-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid)?
(2S)-2-amino-3-[4-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 652.42 g/mol, XLogP of 4.47, 6 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-[(3-nitro-2-pyridinyl)oxy]phenyl]-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]propan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25142981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).