ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate

C16H16FN5O2 — CID 139487510

IUPACethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn3c(F)c(C4CC4)ccc3n2)nn1
InChIInChI=1S/C16H16FN5O2/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/h5-6,8-10H,2-4,7H2,1H3
InChIKeyZQTMFIABIQEADM-UHFFFAOYSA-N
MW329.34 g/mol
LogP2.17
Rot. Bonds5

About ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate

ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate (PubChem CID 139487510) has the molecular formula C16H16FN5O2 and a molecular weight of 329.34 g/mol. Its IUPAC name is ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
PubChem CID139487510
Molecular FormulaC16H16FN5O2
Molecular Weight329.34 g/mol
Exact Mass329.13
IUPAC Nameethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2cn3c(F)c(C4CC4)ccc3n2)nn1
InChIInChI=1S/C16H16FN5O2/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/h5-6,8-10H,2-4,7H2,1H3
InChIKeyZQTMFIABIQEADM-UHFFFAOYSA-N
XLogP2.17
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate (CID 139487510) is ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate is CCOC(=O)c1cn(Cc2cn3c(F)c(C4CC4)ccc3n2)nn1.
What is the InChIKey of ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?
The InChIKey is ZQTMFIABIQEADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2/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/h5-6,8-10H,2-4,7H2,1H3.
What are the key properties of ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate?
ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate has a molecular weight of 329.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(6-cyclopropyl-5-fluoroimidazo[1,2-a]pyridin-2-yl)methyl]triazole-4-carboxylate is sourced from PubChem (CID 139487510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).