(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C16H17F3N4O3 — CID 20680693

IUPAC(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(CN3CC[C@@H](N)C3=O)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N4O.C2HF3O2/c15-12-4-6-18(14(12)19)8-9-1-2-10-3-5-17-13(16)11(10)7-9;3-2(4,5)1(6)7/h1-3,5,7,12H,4,6,8,15H2,(H2,16,17);(H,6,7)/t12-;/m1./s1
InChIKeyCIBPKAOKXZTANN-UTONKHPSSA-N
MW370.33 g/mol
LogP1.51
Rot. Bonds2

About (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 20680693) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID20680693
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESNc1nccc2ccc(CN3CC[C@@H](N)C3=O)cc12.O=C(O)C(F)(F)F
InChIInChI=1S/C14H16N4O.C2HF3O2/c15-12-4-6-18(14(12)19)8-9-1-2-10-3-5-17-13(16)11(10)7-9;3-2(4,5)1(6)7/h1-3,5,7,12H,4,6,8,15H2,(H2,16,17);(H,6,7)/t12-;/m1./s1
InChIKeyCIBPKAOKXZTANN-UTONKHPSSA-N
XLogP1.51
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3S)-3-amino-1-[(4-aminoquinazolin-7-yl)methyl]pyrrolidin-2-one;hydrochloride
CID 20680716
(3S)-3-amino-1-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 70024859
3-[[(3S)-3-[(1-aminoisoquinolin-6-yl)sulfonylamino]-2-oxopyrrolidin-1-yl]methyl]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 22883538
(3S)-1-[(7-aminothieno[2,3-c]pyridin-3-yl)methyl]-2-oxopyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 20680586
(3R)-3-amino-1-benzylpyrrolidin-2-one
CID 11128028
3-amino-1-benzylpyrrolidin-2-one
CID 47002372
N-[1-[(1-aminoisoquinolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide
CID 5110
(3S)-1-[(4-aminoquinazolin-6-yl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 20680552
CID 59942095
CID 59942095
(3S)-3-amino-1-(3H-benzimidazol-5-ylmethyl)pyrrolidin-2-one
CID 70024616
(3R)-3-amino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one;hydrochloride
CID 130236749
N-[(3R)-1-[(4-aminoquinazolin-7-yl)methyl]-2-oxopyrrolidin-3-yl]-3-(5-chlorothiophen-2-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 70123009

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 20680693) is (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is Nc1nccc2ccc(CN3CC[C@@H](N)C3=O)cc12.O=C(O)C(F)(F)F.
What is the InChIKey of (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is CIBPKAOKXZTANN-UTONKHPSSA-N. The full InChI is InChI=1S/C14H16N4O.C2HF3O2/c15-12-4-6-18(14(12)19)8-9-1-2-10-3-5-17-13(16)11(10)7-9;3-2(4,5)1(6)7/h1-3,5,7,12H,4,6,8,15H2,(H2,16,17);(H,6,7)/t12-;/m1./s1.
What are the key properties of (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
(3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 370.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(1-aminoisoquinolin-7-yl)methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 20680693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).