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

C26H31N7O4S — CID 67481384

IUPACtert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[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(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C26H31N7O4S/c1-26(2,3)37-25(34)31-14-11-20(12-15-31)33-17-19(16-27-33)28-24-29-23-22(6-5-13-32(23)30-24)18-7-9-21(10-8-18)38(4,35)36/h5-10,13,16-17,20H,11-12,14-15H2,1-4H3,(H,28,30)
InChIKeyRIMSDVSUOWUBJO-UHFFFAOYSA-N
MW537.65 g/mol
LogP4.31
Rot. Bonds5

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

tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 67481384) has the molecular formula C26H31N7O4S and a molecular weight of 537.65 g/mol. Its IUPAC name is tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[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-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID67481384
Molecular FormulaC26H31N7O4S
Molecular Weight537.65 g/mol
Exact Mass537.22
IUPAC Nametert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[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(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cn2)CC1
InChIInChI=1S/C26H31N7O4S/c1-26(2,3)37-25(34)31-14-11-20(12-15-31)33-17-19(16-27-33)28-24-29-23-22(6-5-13-32(23)30-24)18-7-9-21(10-8-18)38(4,35)36/h5-10,13,16-17,20H,11-12,14-15H2,1-4H3,(H,28,30)
InChIKeyRIMSDVSUOWUBJO-UHFFFAOYSA-N
XLogP4.31
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[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-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 67481384) is tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[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-(4-methylsulfonylphenyl)-[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-(4-methylsulfonylphenyl)-[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(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is RIMSDVSUOWUBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O4S/c1-26(2,3)37-25(34)31-14-11-20(12-15-31)33-17-19(16-27-33)28-24-29-23-22(6-5-13-32(23)30-24)18-7-9-21(10-8-18)38(4,35)36/h5-10,13,16-17,20H,11-12,14-15H2,1-4H3,(H,28,30).
What are the key properties of tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 537.65 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67481384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).