(2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid

C23H21F3N4O6 — CID 146583565

IUPAC(2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1c(-c2ccc(C[C@H](N)C(=O)O)n3ccnc23)c(=O)n(C)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O4.C2HF3O2/c1-24-16-6-4-3-5-13(16)18(29-2)17(20(24)26)14-8-7-12(11-15(22)21(27)28)25-10-9-23-19(14)25;3-2(4,5)1(6)7/h3-10,15H,11,22H2,1-2H3,(H,27,28);(H,6,7)/t15-;/m0./s1
InChIKeyJOUNRXGVFJMACS-RSAXXLAASA-N
MW506.44 g/mol
LogP2.45
Rot. Bonds5

About (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid

(2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146583565) has the molecular formula C23H21F3N4O6 and a molecular weight of 506.44 g/mol. Its IUPAC name is (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146583565
Molecular FormulaC23H21F3N4O6
Molecular Weight506.44 g/mol
Exact Mass506.14
IUPAC Name(2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCOc1c(-c2ccc(C[C@H](N)C(=O)O)n3ccnc23)c(=O)n(C)c2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20N4O4.C2HF3O2/c1-24-16-6-4-3-5-13(16)18(29-2)17(20(24)26)14-8-7-12(11-15(22)21(27)28)25-10-9-23-19(14)25;3-2(4,5)1(6)7/h3-10,15H,11,22H2,1-2H3,(H,27,28);(H,6,7)/t15-;/m0./s1
InChIKeyJOUNRXGVFJMACS-RSAXXLAASA-N
XLogP2.45
TPSA149.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.44
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 146583565) is (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid is COc1c(-c2ccc(C[C@H](N)C(=O)O)n3ccnc23)c(=O)n(C)c2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JOUNRXGVFJMACS-RSAXXLAASA-N. The full InChI is InChI=1S/C21H20N4O4.C2HF3O2/c1-24-16-6-4-3-5-13(16)18(29-2)17(20(24)26)14-8-7-12(11-15(22)21(27)28)25-10-9-23-19(14)25;3-2(4,5)1(6)7/h3-10,15H,11,22H2,1-2H3,(H,27,28);(H,6,7)/t15-;/m0./s1.
What are the key properties of (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid?
(2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 506.44 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[8-(4-methoxy-1-methyl-2-oxoquinolin-3-yl)imidazo[1,2-a]pyridin-5-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146583565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).