tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C27H27F2N9O2 — CID 57406224

IUPACtert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)cn2)CC1
InChIInChI=1S/C27H27F2N9O2/c1-26(2,3)40-25(39)36-11-8-20(9-12-36)37-16-18(14-32-37)22-15-31-24-34-33-23(38(24)35-22)27(28,29)19-6-7-21-17(13-19)5-4-10-30-21/h4-7,10,13-16,20H,8-9,11-12H2,1-3H3
InChIKeyKKZHWOOUMABVOI-UHFFFAOYSA-N
MW547.57 g/mol
LogP4.64
Rot. Bonds4

About tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 57406224) has the molecular formula C27H27F2N9O2 and a molecular weight of 547.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID57406224
Molecular FormulaC27H27F2N9O2
Molecular Weight547.57 g/mol
Exact Mass547.23
IUPAC Nametert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)cn2)CC1
InChIInChI=1S/C27H27F2N9O2/c1-26(2,3)40-25(39)36-11-8-20(9-12-36)37-16-18(14-32-37)22-15-31-24-34-33-23(38(24)35-22)27(28,29)19-6-7-21-17(13-19)5-4-10-30-21/h4-7,10,13-16,20H,8-9,11-12H2,1-3H3
InChIKeyKKZHWOOUMABVOI-UHFFFAOYSA-N
XLogP4.64
TPSA116.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 57406224) is tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4nnc(C(F)(F)c5ccc6ncccc6c5)n4n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KKZHWOOUMABVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N9O2/c1-26(2,3)40-25(39)36-11-8-20(9-12-36)37-16-18(14-32-37)22-15-31-24-34-33-23(38(24)35-22)27(28,29)19-6-7-21-17(13-19)5-4-10-30-21/h4-7,10,13-16,20H,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 547.57 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b][1,2,4]triazin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 57406224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).