(3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C14H17F3N4O4 — CID 20680592

IUPAC(3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1CCN(CCNc2ccncc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N4O2.C2HF3O2/c13-11(17)10-3-7-16(12(10)18)8-6-15-9-1-4-14-5-2-9;3-2(4,5)1(6)7/h1-2,4-5,10H,3,6-8H2,(H2,13,17)(H,14,15);(H,6,7)/t10-;/m0./s1
InChIKeyJHRZHNJZBHIBTL-PPHPATTJSA-N
MW362.31 g/mol
LogP0.46
Rot. Bonds5

About (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 20680592) has the molecular formula C14H17F3N4O4 and a molecular weight of 362.31 g/mol. Its IUPAC name is (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID20680592
Molecular FormulaC14H17F3N4O4
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC Name(3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1CCN(CCNc2ccncc2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C12H16N4O2.C2HF3O2/c13-11(17)10-3-7-16(12(10)18)8-6-15-9-1-4-14-5-2-9;3-2(4,5)1(6)7/h1-2,4-5,10H,3,6-8H2,(H2,13,17)(H,14,15);(H,6,7)/t10-;/m0./s1
InChIKeyJHRZHNJZBHIBTL-PPHPATTJSA-N
XLogP0.46
TPSA125.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[(2S)-2-amino-5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 49797511
1-(4-fluorophenyl)-5-oxo-N-(pyridin-4-yl)pyrrolidine-3-carboxamide
CID 6493309
5-oxo-1-phenyl-N-(pyridin-4-yl)pyrrolidine-3-carboxamide
CID 6497256
(3aS,6aR)-5-pyridin-4-yl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 44592603
1-(3-fluorophenyl)-2-oxo-N-(4-pyridylmethyl)-3-pyrrolidinecarboxamide
CID 46048993
5-oxo-N-(2-pyridin-2-ylethyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51078018
(3R*,5R*)-N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide
CID 72877029
CID 25199551
CID 25199551
1-pyridin-4-yl-4-{[(3R*,5R*)-5-(pyrrolidin-1-ylcarbonyl)piperidin-3-yl]carbonyl}piperazine
CID 72839563
(2S)-2-acetamido-3-methyl-N-pyridin-4-ylbutanamide
CID 51923132
4,4,4-Trifluoro-N-{2-[(3-methylpyridin-4-YL)amino]ethyl}butanamide
CID 91780515
(3S)-1-[(1-methylpyrrol-2-yl)methyl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 97160135

Frequently Asked Questions

What is the IUPAC name of (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 20680592) is (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@@H]1CCN(CCNc2ccncc2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JHRZHNJZBHIBTL-PPHPATTJSA-N. The full InChI is InChI=1S/C12H16N4O2.C2HF3O2/c13-11(17)10-3-7-16(12(10)18)8-6-15-9-1-4-14-5-2-9;3-2(4,5)1(6)7/h1-2,4-5,10H,3,6-8H2,(H2,13,17)(H,14,15);(H,6,7)/t10-;/m0./s1.
What are the key properties of (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 362.31 g/mol, XLogP of 0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-oxo-1-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).