2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

C19H20F4N4O3 — CID 145399870

IUPAC2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESC=CC(C)(C)OC(=O)[C@@H]1CCCc2nn(Cc3ccnc(C(F)(F)F)c3F)c(=O)n21
InChIInChI=1S/C19H20F4N4O3/c1-4-18(2,3)30-16(28)12-6-5-7-13-25-26(17(29)27(12)13)10-11-8-9-24-15(14(11)20)19(21,22)23/h4,8-9,12H,1,5-7,10H2,2-3H3/t12-/m0/s1
InChIKeyLBEWKUVYVOCXFU-LBPRGKRZSA-N
MW428.39 g/mol
LogP3.03
Rot. Bonds5

About 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate

2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (PubChem CID 145399870) has the molecular formula C19H20F4N4O3 and a molecular weight of 428.39 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
PubChem CID145399870
Molecular FormulaC19H20F4N4O3
Molecular Weight428.39 g/mol
Exact Mass428.15
IUPAC Name2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
SMILESC=CC(C)(C)OC(=O)[C@@H]1CCCc2nn(Cc3ccnc(C(F)(F)F)c3F)c(=O)n21
InChIInChI=1S/C19H20F4N4O3/c1-4-18(2,3)30-16(28)12-6-5-7-13-25-26(17(29)27(12)13)10-11-8-9-24-15(14(11)20)19(21,22)23/h4,8-9,12H,1,5-7,10H2,2-3H3/t12-/m0/s1
InChIKeyLBEWKUVYVOCXFU-LBPRGKRZSA-N
XLogP3.03
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The IUPAC name of 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate (CID 145399870) is 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate.
What is the SMILES notation for 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The canonical SMILES for 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is C=CC(C)(C)OC(=O)[C@@H]1CCCc2nn(Cc3ccnc(C(F)(F)F)c3F)c(=O)n21.
What is the InChIKey of 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
The InChIKey is LBEWKUVYVOCXFU-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20F4N4O3/c1-4-18(2,3)30-16(28)12-6-5-7-13-25-26(17(29)27(12)13)10-11-8-9-24-15(14(11)20)19(21,22)23/h4,8-9,12H,1,5-7,10H2,2-3H3/t12-/m0/s1.
What are the key properties of 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate?
2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate has a molecular weight of 428.39 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl (5S)-2-[[3-fluoro-2-(trifluoromethyl)-4-pyridinyl]methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate is sourced from PubChem (CID 145399870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).