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]methyl]azetidine-1-carboxylate

C27H27F2N9O2 — CID 59320414

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]methyl]azetidine-1-carboxylate
SMILESCc1cnc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(CC6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1
InChIInChI=1S/C27H27F2N9O2/c1-16-9-31-24-34-33-23(38(24)35-16)27(28,29)21-5-6-22-18(8-21)7-19(10-30-22)20-11-32-37(15-20)14-17-12-36(13-17)25(39)40-26(2,3)4/h5-11,15,17H,12-14H2,1-4H3
InChIKeyUYXNBHRKHBALKU-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.25
Rot. Bonds5

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]methyl]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]methyl]azetidine-1-carboxylate (PubChem CID 59320414) has the molecular formula C27H27F2N9O2 and a molecular weight of 547.57 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]methyl]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]methyl]azetidine-1-carboxylate
PubChem CID59320414
Molecular FormulaC27H27F2N9O2
Molecular Weight547.57 g/mol
Exact Mass547.23
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]methyl]azetidine-1-carboxylate
SMILESCc1cnc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(CC6CN(C(=O)OC(C)(C)C)C6)c5)cc4c3)n2n1
InChIInChI=1S/C27H27F2N9O2/c1-16-9-31-24-34-33-23(38(24)35-16)27(28,29)21-5-6-22-18(8-21)7-19(10-30-22)20-11-32-37(15-20)14-17-12-36(13-17)25(39)40-26(2,3)4/h5-11,15,17H,12-14H2,1-4H3
InChIKeyUYXNBHRKHBALKU-UHFFFAOYSA-N
XLogP4.25
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.25
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]methyl]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]methyl]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]methyl]azetidine-1-carboxylate (CID 59320414) 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]methyl]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]methyl]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]methyl]azetidine-1-carboxylate is Cc1cnc2nnc(C(F)(F)c3ccc4ncc(-c5cnn(CC6CN(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]methyl]azetidine-1-carboxylate?
The InChIKey is UYXNBHRKHBALKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O2/c1-16-9-31-24-34-33-23(38(24)35-16)27(28,29)21-5-6-22-18(8-21)7-19(10-30-22)20-11-32-37(15-20)14-17-12-36(13-17)25(39)40-26(2,3)4/h5-11,15,17H,12-14H2,1-4H3.
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]methyl]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]methyl]azetidine-1-carboxylate has a molecular weight of 547.57 g/mol, XLogP of 4.25, 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-[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 59320414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).