tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C24H27N9O3 — CID 118110204

IUPACtert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5cnccn5)o4)c3)cn2)CC1
InChIInChI=1S/C24H27N9O3/c1-24(2,3)36-23(34)32-8-4-17(5-9-32)33-14-16(12-29-33)15-10-18(20(25)28-11-15)21-30-31-22(35-21)19-13-26-6-7-27-19/h6-7,10-14,17H,4-5,8-9H2,1-3H3,(H2,25,28)
InChIKeyUGDXRZUCVHNRAY-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.61
Rot. Bonds4

About tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118110204) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118110204
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Nametert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5cnccn5)o4)c3)cn2)CC1
InChIInChI=1S/C24H27N9O3/c1-24(2,3)36-23(34)32-8-4-17(5-9-32)33-14-16(12-29-33)15-10-18(20(25)28-11-15)21-30-31-22(35-21)19-13-26-6-7-27-19/h6-7,10-14,17H,4-5,8-9H2,1-3H3,(H2,25,28)
InChIKeyUGDXRZUCVHNRAY-UHFFFAOYSA-N
XLogP3.61
TPSA150.97 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118110204) is tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5cnccn5)o4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is UGDXRZUCVHNRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/c1-24(2,3)36-23(34)32-8-4-17(5-9-32)33-14-16(12-29-33)15-10-18(20(25)28-11-15)21-30-31-22(35-21)19-13-26-6-7-27-19/h6-7,10-14,17H,4-5,8-9H2,1-3H3,(H2,25,28).
What are the key properties of tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 489.54 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-amino-5-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118110204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).