(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid

C24H26F4N6O4 — CID 11577431

IUPAC(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3nncn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN6O2.C2HF3O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-26-25-13-29(18)11-16;3-2(4,5)1(6)7/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3;(H,6,7)/t17-,19-,20-;/m0./s1
InChIKeyWABOLIQNNHECNI-QEXYDYNRSA-N
MW538.50 g/mol
LogP2.10
Rot. Bonds5

About (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid

(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid (PubChem CID 11577431) has the molecular formula C24H26F4N6O4 and a molecular weight of 538.50 g/mol. Its IUPAC name is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid
PubChem CID11577431
Molecular FormulaC24H26F4N6O4
Molecular Weight538.50 g/mol
Exact Mass538.20
IUPAC Name(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3nncn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25FN6O2.C2HF3O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-26-25-13-29(18)11-16;3-2(4,5)1(6)7/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3;(H,6,7)/t17-,19-,20-;/m0./s1
InChIKeyWABOLIQNNHECNI-QEXYDYNRSA-N
XLogP2.10
TPSA134.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid (CID 11577431) is (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nncn3c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid?
The InChIKey is WABOLIQNNHECNI-QEXYDYNRSA-N. The full InChI is InChI=1S/C22H25FN6O2.C2HF3O2/c1-27(2)21(30)19(20(24)22(31)28-10-9-17(23)12-28)15-5-3-14(4-6-15)16-7-8-18-26-25-13-29(18)11-16;3-2(4,5)1(6)7/h3-8,11,13,17,19-20H,9-10,12,24H2,1-2H3;(H,6,7)/t17-,19-,20-;/m0./s1.
What are the key properties of (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid?
(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid has a molecular weight of 538.50 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-N,N-dimethyl-4-oxo-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]butanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11577431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).