Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate

C₂₃H₂₄F₄N₄O₅ — CID 86718221

About Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate

Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate (PubChem CID 86718221) has the molecular formula C₂₃H₂₄F₄N₄O₅ and a molecular weight of 512.46 g/mol. Its IUPAC name is methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate.

Molecular Properties

• Compound Name: Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate
• PubChem CID: 86718221
• Molecular Formula: C₂₃H₂₄F₄N₄O₅
• Molecular Weight: 512.46 g/mol
• Exact Mass: 512.17
• IUPAC Name: methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate
• SMILES: COC(=O)[C@H](CCC(O)C(F)(F)F)NC(=O)c1c(C)nc2c(OCc3ncccc3F)cc(C)cn12
• InChI: InChI=1S/C23H24F4N4O5/c1-12-9-17(36-11-16-14(24)5-4-8-28-16)20-29-13(2)19(31(20)10-12)21(33)30-15(22(34)35-3)6-7-18(32)23(25,26)27/h4-5,8-10,15,18,32H,6-7,11H2,1-3H3,(H,30,33)/t15-,18?/m0/s1
• InChIKey: KFZBSPPBIXZKMJ-BUSXIPJBSA-N
• XLogP: 3.04
• TPSA: 115.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.46
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate?

The IUPAC name of Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate (CID 86718221) is methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate.

What is the SMILES notation for Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate?

The canonical SMILES for Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate is COC(=O)[C@H](CCC(O)C(F)(F)F)NC(=O)c1c(C)nc2c(OCc3ncccc3F)cc(C)cn12.

What is the InChIKey of Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate?

The InChIKey is KFZBSPPBIXZKMJ-BUSXIPJBSA-N. The full InChI is InChI=1S/C23H24F4N4O5/c1-12-9-17(36-11-16-14(24)5-4-8-28-16)20-29-13(2)19(31(20)10-12)21(33)30-15(22(34)35-3)6-7-18(32)23(25,26)27/h4-5,8-10,15,18,32H,6-7,11H2,1-3H3,(H,30,33)/t15-,18?/m0/s1.

What are the key properties of Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate?

Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate has a molecular weight of 512.46 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (2S)-6,6,6-trifluoro-2-[[8-[(3-fluoro-2-pyridinyl)methoxy]-2,6-dimethylimidazo[1,2-a]pyridine-3-carbonyl]amino]-5-hydroxyhexanoate is sourced from PubChem (CID 86718221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 86718221 — identifiers, structure, computed properties (public domain)

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