5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid

C21H21F5N4O6 — CID 24962226

IUPAC5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)c1cnc2cc(F)ccc2c1N1CCNCC1)C(=O)CF
InChIInChI=1S/C19H20F2N4O4.C2HF3O2/c20-9-16(26)15(8-17(27)28)24-19(29)13-10-23-14-7-11(21)1-2-12(14)18(13)25-5-3-22-4-6-25;3-2(4,5)1(6)7/h1-2,7,10,15,22H,3-6,8-9H2,(H,24,29)(H,27,28);(H,6,7)
InChIKeyVATYCZHFVATLBO-UHFFFAOYSA-N
MW520.41 g/mol
LogP1.53
Rot. Bonds7

About 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid

5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 24962226) has the molecular formula C21H21F5N4O6 and a molecular weight of 520.41 g/mol. Its IUPAC name is 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID24962226
Molecular FormulaC21H21F5N4O6
Molecular Weight520.41 g/mol
Exact Mass520.14
IUPAC Name5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)CC(NC(=O)c1cnc2cc(F)ccc2c1N1CCNCC1)C(=O)CF
InChIInChI=1S/C19H20F2N4O4.C2HF3O2/c20-9-16(26)15(8-17(27)28)24-19(29)13-10-23-14-7-11(21)1-2-12(14)18(13)25-5-3-22-4-6-25;3-2(4,5)1(6)7/h1-2,7,10,15,22H,3-6,8-9H2,(H,24,29)(H,27,28);(H,6,7)
InChIKeyVATYCZHFVATLBO-UHFFFAOYSA-N
XLogP1.53
TPSA148.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.41
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid (CID 24962226) is 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CC(NC(=O)c1cnc2cc(F)ccc2c1N1CCNCC1)C(=O)CF.
What is the InChIKey of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VATYCZHFVATLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O4.C2HF3O2/c20-9-16(26)15(8-17(27)28)24-19(29)13-10-23-14-7-11(21)1-2-12(14)18(13)25-5-3-22-4-6-25;3-2(4,5)1(6)7/h1-2,7,10,15,22H,3-6,8-9H2,(H,24,29)(H,27,28);(H,6,7).
What are the key properties of 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid?
5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 520.41 g/mol, XLogP of 1.53, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[(7-fluoro-4-piperazin-1-ylquinoline-3-carbonyl)amino]-4-oxopentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 24962226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).