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

C28H30FN5O2 — CID 59612413

IUPACtert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)cc2)CC1
InChIInChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)33-17-14-20(15-18-33)19-8-12-23(13-9-19)30-26-31-25-24(5-4-16-34(25)32-26)21-6-10-22(29)11-7-21/h4-13,16,20H,14-15,17-18H2,1-3H3,(H,30,32)
InChIKeyWKJXZDXXNZPTBN-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.39
Rot. Bonds4

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

tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (PubChem CID 59612413) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
PubChem CID59612413
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Nametert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)cc2)CC1
InChIInChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)33-17-14-20(15-18-33)19-8-12-23(13-9-19)30-26-31-25-24(5-4-16-34(25)32-26)21-6-10-22(29)11-7-21/h4-13,16,20H,14-15,17-18H2,1-3H3,(H,30,32)
InChIKeyWKJXZDXXNZPTBN-UHFFFAOYSA-N
XLogP6.39
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate (CID 59612413) is tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Nc3nc4c(-c5ccc(F)cc5)cccn4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
The InChIKey is WKJXZDXXNZPTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-28(2,3)36-27(35)33-17-14-20(15-18-33)19-8-12-23(13-9-19)30-26-31-25-24(5-4-16-34(25)32-26)21-6-10-22(29)11-7-21/h4-13,16,20H,14-15,17-18H2,1-3H3,(H,30,32).
What are the key properties of tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate has a molecular weight of 487.58 g/mol, XLogP of 6.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[8-(4-fluorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59612413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).