ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate

C16H17F4N5O2 — CID 162444528

IUPACethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnc(C3CCN(CC(F)(F)F)C3)c(F)c2)nn1
InChIInChI=1S/C16H17F4N5O2/c1-2-27-15(26)13-8-25(23-22-13)11-5-12(17)14(21-6-11)10-3-4-24(7-10)9-16(18,19)20/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyGZWNOODDTSNWMA-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.33
Rot. Bonds5

About ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate

ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate (PubChem CID 162444528) has the molecular formula C16H17F4N5O2 and a molecular weight of 387.34 g/mol. Its IUPAC name is ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate
PubChem CID162444528
Molecular FormulaC16H17F4N5O2
Molecular Weight387.34 g/mol
Exact Mass387.13
IUPAC Nameethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate
SMILESCCOC(=O)c1cn(-c2cnc(C3CCN(CC(F)(F)F)C3)c(F)c2)nn1
InChIInChI=1S/C16H17F4N5O2/c1-2-27-15(26)13-8-25(23-22-13)11-5-12(17)14(21-6-11)10-3-4-24(7-10)9-16(18,19)20/h5-6,8,10H,2-4,7,9H2,1H3
InChIKeyGZWNOODDTSNWMA-UHFFFAOYSA-N
XLogP2.33
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate with MolForge

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Related Compounds

methyl 1-(pyridin-3-yl)-1H-1,2,3-triazole-4-carboxylate
CID 44454522
Carbon monoxide;ethyl 5-(trifluoromethyl)-1,3-diaza-2-azanidacyclopenta-3,5-diene-4-carboxylate;manganese;4-methyl-2-(4-methyl-2-pyridinyl)pyridine
CID 162409668
methyl 1-(3-fluoro-4-(4-((4-(trifluoromethyl)pyridin-2-yl)methylcarbamoyl)-1H-1,2,3-triazol-1-yl)butyl)-1H-1,2,3-triazole-4-carboxylate
CID 118640404
Methyl 1-[3-fluoro-4-[4-[(4-methyl-2-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxylate
CID 118653258
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(trifluoromethyl)pyridin-3-yl]methyl]triazole-4-carboxylate
CID 129096126
Ethyl 2-(6-fluoro-3-pyridinyl)triazole-4-carboxylate
CID 129164756
Ethyl 1-[(6-fluoro-2-methyl-3-pyridinyl)methyl]triazole-4-carboxylate
CID 135362660
Ethyl 1-[[5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyridin-2-yl]methyl]triazole-4-carboxylate
CID 139487986
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylpyridin-3-yl]methyl]triazole-4-carboxylate
CID 140932715
Ethyl 1-[[6-(3-azabicyclo[3.1.0]hexan-3-yl)-2-(difluoromethyl)-3-pyridinyl]methyl]triazole-4-carboxylate
CID 156825885
Ethyl 1-[[5-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-pyridinyl]methyl]pyrazole-4-carboxylate
CID 156826286
Ethyl 1-[[6-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-2-fluoro-3-pyridinyl]methyl]triazole-4-carboxylate
CID 156826325

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate?
The IUPAC name of ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate (CID 162444528) is ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate?
The canonical SMILES for ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate is CCOC(=O)c1cn(-c2cnc(C3CCN(CC(F)(F)F)C3)c(F)c2)nn1.
What is the InChIKey of ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate?
The InChIKey is GZWNOODDTSNWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N5O2/c1-2-27-15(26)13-8-25(23-22-13)11-5-12(17)14(21-6-11)10-3-4-24(7-10)9-16(18,19)20/h5-6,8,10H,2-4,7,9H2,1H3.
What are the key properties of ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate?
ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate has a molecular weight of 387.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-fluoro-6-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-3-pyridinyl]triazole-4-carboxylate is sourced from PubChem (CID 162444528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).