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

C26H26Cl2FN7O3 — CID 126482333

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

tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 126482333) has the molecular formula C26H26Cl2FN7O3 and a molecular weight of 574.44 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 126482333
• Molecular Formula: C26H26Cl2FN7O3
• Molecular Weight: 574.44 g/mol
• Exact Mass: 573.15
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nnc(-c5c(Cl)ccc(F)c5Cl)o4)c3)cn2)CC1
• InChI: InChI=1S/C26H26Cl2FN7O3/c1-26(2,3)39-25(37)35-8-6-16(7-9-35)36-13-15(12-32-36)14-10-17(22(30)31-11-14)23-33-34-24(38-23)20-18(27)4-5-19(29)21(20)28/h4-5,10-13,16H,6-9H2,1-3H3,(H2,30,31)
• InChIKey: KYYQAXVVRFQKES-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 125.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-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-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 126482333) is tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-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-(2,6-dichloro-3-fluorophenyl)-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-(2,6-dichloro-3-fluorophenyl)-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(-c5c(Cl)ccc(F)c5Cl)o4)c3)cn2)CC1.

What is the InChIKey of tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is KYYQAXVVRFQKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2FN7O3/c1-26(2,3)39-25(37)35-8-6-16(7-9-35)36-13-15(12-32-36)14-10-17(22(30)31-11-14)23-33-34-24(38-23)20-18(27)4-5-19(29)21(20)28/h4-5,10-13,16H,6-9H2,1-3H3,(H2,30,31).

What are the key properties of tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?

tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 574.44 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[6-amino-5-[5-(2,6-dichloro-3-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126482333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).