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

C27H24FN9O2 — CID 89270970

IUPAC2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESC#CC(C)(C)OC(=O)N1CC(n2cc(-c3cnc4ccc(C(F)c5nnc6ncc(C)nn56)cc4c3)cn2)C1
InChIInChI=1S/C27H24FN9O2/c1-5-27(3,4)39-26(38)35-14-21(15-35)36-13-20(12-31-36)19-9-18-8-17(6-7-22(18)29-11-19)23(28)24-32-33-25-30-10-16(2)34-37(24)25/h1,6-13,21,23H,14-15H2,2-4H3
InChIKeySMHAXFDQICBWTL-UHFFFAOYSA-N
MW525.55 g/mol
LogP3.70
Rot. Bonds5

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

2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate (PubChem CID 89270970) has the molecular formula C27H24FN9O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is 2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
PubChem CID89270970
Molecular FormulaC27H24FN9O2
Molecular Weight525.55 g/mol
Exact Mass525.20
IUPAC Name2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate
SMILESC#CC(C)(C)OC(=O)N1CC(n2cc(-c3cnc4ccc(C(F)c5nnc6ncc(C)nn56)cc4c3)cn2)C1
InChIInChI=1S/C27H24FN9O2/c1-5-27(3,4)39-26(38)35-14-21(15-35)36-13-20(12-31-36)19-9-18-8-17(6-7-22(18)29-11-19)23(28)24-32-33-25-30-10-16(2)34-37(24)25/h1,6-13,21,23H,14-15H2,2-4H3
InChIKeySMHAXFDQICBWTL-UHFFFAOYSA-N
XLogP3.70
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.55
LogP ≤ 53.70
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-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]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-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The IUPAC name of 2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate (CID 89270970) is 2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for 2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The canonical SMILES for 2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate is C#CC(C)(C)OC(=O)N1CC(n2cc(-c3cnc4ccc(C(F)c5nnc6ncc(C)nn56)cc4c3)cn2)C1.
What is the InChIKey of 2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?
The InChIKey is SMHAXFDQICBWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O2/c1-5-27(3,4)39-26(38)35-14-21(15-35)36-13-20(12-31-36)19-9-18-8-17(6-7-22(18)29-11-19)23(28)24-32-33-25-30-10-16(2)34-37(24)25/h1,6-13,21,23H,14-15H2,2-4H3.
What are the key properties of 2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate?
2-methylbut-3-yn-2-yl 3-[4-[6-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate has a molecular weight of 525.55 g/mol, XLogP of 3.70, 5 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-[fluoro-(6-methyl-[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl)methyl]quinolin-3-yl]pyrazol-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 89270970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).