tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate

C19H24BrN7O2 — CID 134362996

IUPACtert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(Br)cccn4n3)cn2)CC1
InChIInChI=1S/C19H24BrN7O2/c1-19(2,3)29-18(28)25-9-6-14(7-10-25)27-12-13(11-21-27)22-17-23-16-15(20)5-4-8-26(16)24-17/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H,22,24)
InChIKeyWAKDVKPAAZHUKE-UHFFFAOYSA-N
MW462.35 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 134362996) has the molecular formula C19H24BrN7O2 and a molecular weight of 462.35 g/mol. Its IUPAC name is tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID134362996
Molecular FormulaC19H24BrN7O2
Molecular Weight462.35 g/mol
Exact Mass461.12
IUPAC Nametert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(Br)cccn4n3)cn2)CC1
InChIInChI=1S/C19H24BrN7O2/c1-19(2,3)29-18(28)25-9-6-14(7-10-25)27-12-13(11-21-27)22-17-23-16-15(20)5-4-8-26(16)24-17/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H,22,24)
InChIKeyWAKDVKPAAZHUKE-UHFFFAOYSA-N
XLogP4.00
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 134362996) is tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc4c(Br)cccn4n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is WAKDVKPAAZHUKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN7O2/c1-19(2,3)29-18(28)25-9-6-14(7-10-25)27-12-13(11-21-27)22-17-23-16-15(20)5-4-8-26(16)24-17/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 462.35 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134362996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).