3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

C19H18F3N5O6 — CID 146313988

IUPAC3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cccc2cc(C(=O)NC(Cc3cnc[nH]3)C(=O)O)c(=O)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O4.C2HF3O2/c1-18-12-4-2-3-9-5-11(16(24)22-14(9)12)15(23)21-13(17(25)26)6-10-7-19-8-20-10;3-2(4,5)1(6)7/h2-5,7-8,13,18H,6H2,1H3,(H,19,20)(H,21,23)(H,22,24)(H,25,26);(H,6,7)
InChIKeyMEWSDTXFSSZVCT-UHFFFAOYSA-N
MW469.38 g/mol
LogP1.35
Rot. Bonds6

About 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid

3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146313988) has the molecular formula C19H18F3N5O6 and a molecular weight of 469.38 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID146313988
Molecular FormulaC19H18F3N5O6
Molecular Weight469.38 g/mol
Exact Mass469.12
IUPAC Name3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid
SMILESCNc1cccc2cc(C(=O)NC(Cc3cnc[nH]3)C(=O)O)c(=O)[nH]c12.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17N5O4.C2HF3O2/c1-18-12-4-2-3-9-5-11(16(24)22-14(9)12)15(23)21-13(17(25)26)6-10-7-19-8-20-10;3-2(4,5)1(6)7/h2-5,7-8,13,18H,6H2,1H3,(H,19,20)(H,21,23)(H,22,24)(H,25,26);(H,6,7)
InChIKeyMEWSDTXFSSZVCT-UHFFFAOYSA-N
XLogP1.35
TPSA177.27 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 51.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104772661
(2R)-3-(1H-imidazol-5-yl)-2-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 104894236
(2R)-3-(1H-imidazol-5-yl)-2-[(2-methylbenzoyl)amino]propanoic acid
CID 30047772
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107949498
(2S)-2-[(5-fluoro-2-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 63049630
(2R)-2-[(3-chloro-2-fluorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894207
(2S)-2-[(2,6-dimethylpyridine-3-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 62829195
(2R)-2-(3-acetamidopropanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163342512
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2S)-2-(4-aminobutanoylamino)-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 162640588
(2S)-3-(1H-imidazol-5-yl)-2-[(4-methoxybenzoyl)amino]propanoic acid
CID 697445
2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108801732

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid (CID 146313988) is 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is CNc1cccc2cc(C(=O)NC(Cc3cnc[nH]3)C(=O)O)c(=O)[nH]c12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is MEWSDTXFSSZVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4.C2HF3O2/c1-18-12-4-2-3-9-5-11(16(24)22-14(9)12)15(23)21-13(17(25)26)6-10-7-19-8-20-10;3-2(4,5)1(6)7/h2-5,7-8,13,18H,6H2,1H3,(H,19,20)(H,21,23)(H,22,24)(H,25,26);(H,6,7).
What are the key properties of 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid?
3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 469.38 g/mol, XLogP of 1.35, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-2-[[8-(methylamino)-2-oxo-1H-quinoline-3-carbonyl]amino]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146313988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).