tert-butyl 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]methyl]azetidine-1-carboxylate

C27H28FN9O2 — CID 59320384

IUPACtert-butyl 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]methyl]azetidine-1-carboxylate
SMILESCc1cnc2nnc(C(F)c3ccc4ncc(-c5cnn(CC6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1
InChIInChI=1S/C27H28FN9O2/c1-16-9-30-25-33-32-24(37(25)34-16)23(28)18-5-6-22-19(7-18)8-20(10-29-22)21-11-31-36(15-21)14-17-12-35(13-17)26(38)39-27(2,3)4/h5-11,15,17,23H,12-14H2,1-4H3
InChIKeyTYMVOPANCJUHSO-UHFFFAOYSA-N
MW529.58 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl 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]methyl]azetidine-1-carboxylate

tert-butyl 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]methyl]azetidine-1-carboxylate (PubChem CID 59320384) has the molecular formula C27H28FN9O2 and a molecular weight of 529.58 g/mol. Its IUPAC name is tert-butyl 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]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]methyl]azetidine-1-carboxylate
PubChem CID59320384
Molecular FormulaC27H28FN9O2
Molecular Weight529.58 g/mol
Exact Mass529.23
IUPAC Nametert-butyl 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]methyl]azetidine-1-carboxylate
SMILESCc1cnc2nnc(C(F)c3ccc4ncc(-c5cnn(CC6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1
InChIInChI=1S/C27H28FN9O2/c1-16-9-30-25-33-32-24(37(25)34-16)23(28)18-5-6-22-19(7-18)8-20(10-29-22)21-11-31-36(15-21)14-17-12-35(13-17)26(38)39-27(2,3)4/h5-11,15,17,23H,12-14H2,1-4H3
InChIKeyTYMVOPANCJUHSO-UHFFFAOYSA-N
XLogP4.17
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.58
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 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]methyl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 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]methyl]azetidine-1-carboxylate (CID 59320384) is tert-butyl 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]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 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]methyl]azetidine-1-carboxylate is Cc1cnc2nnc(C(F)c3ccc4ncc(-c5cnn(CC6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1.
What is the InChIKey of tert-butyl 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]methyl]azetidine-1-carboxylate?
The InChIKey is TYMVOPANCJUHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN9O2/c1-16-9-30-25-33-32-24(37(25)34-16)23(28)18-5-6-22-19(7-18)8-20(10-29-22)21-11-31-36(15-21)14-17-12-35(13-17)26(38)39-27(2,3)4/h5-11,15,17,23H,12-14H2,1-4H3.
What are the key properties of tert-butyl 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]methyl]azetidine-1-carboxylate?
tert-butyl 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]methyl]azetidine-1-carboxylate has a molecular weight of 529.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 59320384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).