(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

C17H17F3N4O4 — CID 20680570

IUPAC(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H]1CCN(Cc2ccc3c(N)ccnc3c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c16-12-3-5-18-13-7-9(1-2-10(12)13)8-19-6-4-11(14(17)20)15(19)21;3-2(4,5)1(6)7/h1-3,5,7,11H,4,6,8H2,(H2,16,18)(H2,17,20);(H,6,7)/t11-;/m1./s1
InChIKeyVWEGVRGLCNIYIT-RFVHGSKJSA-N
MW398.34 g/mol
LogP1.28
Rot. Bonds3

About (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid

(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 20680570) has the molecular formula C17H17F3N4O4 and a molecular weight of 398.34 g/mol. Its IUPAC name is (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID20680570
Molecular FormulaC17H17F3N4O4
Molecular Weight398.34 g/mol
Exact Mass398.12
IUPAC Name(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@H]1CCN(Cc2ccc3c(N)ccnc3c2)C1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N4O2.C2HF3O2/c16-12-3-5-18-13-7-9(1-2-10(12)13)8-19-6-4-11(14(17)20)15(19)21;3-2(4,5)1(6)7/h1-3,5,7,11H,4,6,8H2,(H2,16,18)(H2,17,20);(H,6,7)/t11-;/m1./s1
InChIKeyVWEGVRGLCNIYIT-RFVHGSKJSA-N
XLogP1.28
TPSA139.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 20680570) is (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)[C@H]1CCN(Cc2ccc3c(N)ccnc3c2)C1=O.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VWEGVRGLCNIYIT-RFVHGSKJSA-N. The full InChI is InChI=1S/C15H16N4O2.C2HF3O2/c16-12-3-5-18-13-7-9(1-2-10(12)13)8-19-6-4-11(14(17)20)15(19)21;3-2(4,5)1(6)7/h1-3,5,7,11H,4,6,8H2,(H2,16,18)(H2,17,20);(H,6,7)/t11-;/m1./s1.
What are the key properties of (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid?
(3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 398.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(4-aminoquinolin-7-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).