2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

C28H25F2N9O2 — CID 89270865

IUPAC2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESC#CC(C)(C)OC(=O)N1CC(Cn2cc(-c3cnc4ccc(C(F)(F)c5nnc6ncc(C)nn56)cc4c3)cn2)C1
InChIInChI=1S/C28H25F2N9O2/c1-5-27(3,4)41-26(40)37-13-18(14-37)15-38-16-21(12-33-38)20-8-19-9-22(6-7-23(19)31-11-20)28(29,30)24-34-35-25-32-10-17(2)36-39(24)25/h1,6-12,16,18H,13-15H2,2-4H3
InChIKeyIKZGYHYSMIHIDZ-UHFFFAOYSA-N
MW557.57 g/mol
LogP3.86
Rot. Bonds6

About 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate

2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (PubChem CID 89270865) has the molecular formula C28H25F2N9O2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
PubChem CID89270865
Molecular FormulaC28H25F2N9O2
Molecular Weight557.57 g/mol
Exact Mass557.21
IUPAC Name2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate
SMILESC#CC(C)(C)OC(=O)N1CC(Cn2cc(-c3cnc4ccc(C(F)(F)c5nnc6ncc(C)nn56)cc4c3)cn2)C1
InChIInChI=1S/C28H25F2N9O2/c1-5-27(3,4)41-26(40)37-13-18(14-37)15-38-16-21(12-33-38)20-8-19-9-22(6-7-23(19)31-11-20)28(29,30)24-34-35-25-32-10-17(2)36-39(24)25/h1,6-12,16,18H,13-15H2,2-4H3
InChIKeyIKZGYHYSMIHIDZ-UHFFFAOYSA-N
XLogP3.86
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The IUPAC name of 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate (CID 89270865) is 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is C#CC(C)(C)OC(=O)N1CC(Cn2cc(-c3cnc4ccc(C(F)(F)c5nnc6ncc(C)nn56)cc4c3)cn2)C1.
What is the InChIKey of 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
The InChIKey is IKZGYHYSMIHIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N9O2/c1-5-27(3,4)41-26(40)37-13-18(14-37)15-38-16-21(12-33-38)20-8-19-9-22(6-7-23(19)31-11-20)28(29,30)24-34-35-25-32-10-17(2)36-39(24)25/h1,6-12,16,18H,13-15H2,2-4H3.
What are the key properties of 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate?
2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate has a molecular weight of 557.57 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yn-2-yl 3-[[4-[6-[difluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 89270865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).