tert-butyl 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]azetidine-1-carboxylate

C26H25F2N9O2 — CID 59320294

IUPACtert-butyl 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]azetidine-1-carboxylate
SMILESCc1cnc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(C6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1
InChIInChI=1S/C26H25F2N9O2/c1-15-9-30-23-33-32-22(37(23)34-15)26(27,28)19-5-6-21-16(8-19)7-17(10-29-21)18-11-31-36(12-18)20-13-35(14-20)24(38)39-25(2,3)4/h5-12,20H,13-14H2,1-4H3
InChIKeyKRDHJSYXAZIPFG-UHFFFAOYSA-N
MW533.54 g/mol
LogP4.17
Rot. Bonds4

About tert-butyl 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]azetidine-1-carboxylate

tert-butyl 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]azetidine-1-carboxylate (PubChem CID 59320294) has the molecular formula C26H25F2N9O2 and a molecular weight of 533.54 g/mol. Its IUPAC name is tert-butyl 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]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 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]azetidine-1-carboxylate
PubChem CID59320294
Molecular FormulaC26H25F2N9O2
Molecular Weight533.54 g/mol
Exact Mass533.21
IUPAC Nametert-butyl 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]azetidine-1-carboxylate
SMILESCc1cnc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(C6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1
InChIInChI=1S/C26H25F2N9O2/c1-15-9-30-23-33-32-22(37(23)34-15)26(27,28)19-5-6-21-16(8-19)7-17(10-29-21)18-11-31-36(12-18)20-13-35(14-20)24(38)39-25(2,3)4/h5-12,20H,13-14H2,1-4H3
InChIKeyKRDHJSYXAZIPFG-UHFFFAOYSA-N
XLogP4.17
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.54
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 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]azetidine-1-carboxylate (CID 59320294) is tert-butyl 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]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 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]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 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]azetidine-1-carboxylate is Cc1cnc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(C6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1.
What is the InChIKey of tert-butyl 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]azetidine-1-carboxylate?
The InChIKey is KRDHJSYXAZIPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N9O2/c1-15-9-30-23-33-32-22(37(23)34-15)26(27,28)19-5-6-21-16(8-19)7-17(10-29-21)18-11-31-36(12-18)20-13-35(14-20)24(38)39-25(2,3)4/h5-12,20H,13-14H2,1-4H3.
What are the key properties of tert-butyl 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]azetidine-1-carboxylate?
tert-butyl 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]azetidine-1-carboxylate has a molecular weight of 533.54 g/mol, XLogP of 4.17, 4 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-[difluoro-(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 59320294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).