5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

C₂₄H₃₃FN₄O₈ — CID 161140500

About 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid

5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (PubChem CID 161140500) has the molecular formula C₂₄H₃₃FN₄O₈ and a molecular weight of 524.55 g/mol. Its IUPAC name is 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• PubChem CID: 161140500
• Molecular Formula: C₂₄H₃₃FN₄O₈
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.23
• IUPAC Name: 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid
• SMILES: CC(C)(O)CN1CCC(CNC(=O)c2cc(F)c(N)c3cccnc23)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O
• InChI: InChI=1S/C20H27FN4O2.C4H6O6/c1-20(2,27)12-25-8-5-13(6-9-25)11-24-19(26)15-10-16(21)17(22)14-4-3-7-23-18(14)15;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,13,27H,5-6,8-9,11-12,22H2,1-2H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
• InChIKey: URFIJAREBWSCOY-LREBCSMRSA-N
• XLogP: 0.05
• TPSA: 206.54 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	0.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The IUPAC name of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid (CID 161140500) is 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid.

What is the SMILES notation for 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The canonical SMILES for 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is CC(C)(O)CN1CCC(CNC(=O)c2cc(F)c(N)c3cccnc23)CC1.O=C(O)[C@H](O)[C@@H](O)C(=O)O.

What is the InChIKey of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

The InChIKey is URFIJAREBWSCOY-LREBCSMRSA-N. The full InChI is InChI=1S/C20H27FN4O2.C4H6O6/c1-20(2,27)12-25-8-5-13(6-9-25)11-24-19(26)15-10-16(21)17(22)14-4-3-7-23-18(14)15;5-1(3(7)8)2(6)4(9)10/h3-4,7,10,13,27H,5-6,8-9,11-12,22H2,1-2H3,(H,24,26);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1.

What are the key properties of 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid?

5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid has a molecular weight of 524.55 g/mol, XLogP of 0.05, 8 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-6-fluoro-N-[[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]methyl]quinoline-8-carboxamide;(2R,3R)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 161140500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161140500 — identifiers, structure, computed properties (public domain)

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