Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate

C₁₆H₁₈FN₅O₂ — CID 153343819

About Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate

Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate (PubChem CID 153343819) has the molecular formula C₁₆H₁₈FN₅O₂ and a molecular weight of 331.35 g/mol. Its IUPAC name is ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate.

Molecular Properties

• Compound Name: Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate
• PubChem CID: 153343819
• Molecular Formula: C₁₆H₁₈FN₅O₂
• Molecular Weight: 331.35 g/mol
• Exact Mass: 331.14
• IUPAC Name: ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate
• SMILES: CCOC(=O)C1=CN(Cc2cn3c(F)c(C4CC4)ccc3n2)NN1
• InChI: InChI=1S/C16H18FN5O2/c1-2-24-16(23)13-9-21(20-19-13)7-11-8-22-14(18-11)6-5-12(15(22)17)10-3-4-10/h5-6,8-10,19-20H,2-4,7H2,1H3
• InChIKey: ZPNAVCBDLVFHSI-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.35
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate?

The IUPAC name of Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate (CID 153343819) is ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate.

What is the SMILES notation for Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate?

The canonical SMILES for Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate is CCOC(=O)C1=CN(Cc2cn3c(F)c(C4CC4)ccc3n2)NN1.

What is the InChIKey of Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate?

The InChIKey is ZPNAVCBDLVFHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O2/c1-2-24-16(23)13-9-21(20-19-13)7-11-8-22-14(18-11)6-5-12(15(22)17)10-3-4-10/h5-6,8-10,19-20H,2-4,7H2,1H3.

What are the key properties of Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate?

Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 3-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]-1,2-dihydrotriazole-5-carboxylate is sourced from PubChem (CID 153343819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153343819 — identifiers, structure, computed properties (public domain)

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