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

C26H28FN7O3 — CID 118110157

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

tert-butyl 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118110157) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[5-(4-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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 118110157
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[5-(4-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(-c5ccc(F)cc5)o4)c3)cn2)CC1
• InChI: InChI=1S/C26H28FN7O3/c1-26(2,3)37-25(35)33-10-8-20(9-11-33)34-15-18(14-30-34)17-12-21(22(28)29-13-17)24-32-31-23(36-24)16-4-6-19(27)7-5-16/h4-7,12-15,20H,8-11H2,1-3H3,(H2,28,29)
• InChIKey: QVAWQXGSKJJTCO-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 125.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-amino-5-[5-(4-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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118110157) is tert-butyl 4-[4-[6-amino-5-[5-(4-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-(4-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-(4-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(-c5ccc(F)cc5)o4)c3)cn2)CC1.

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

The InChIKey is QVAWQXGSKJJTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-26(2,3)37-25(35)33-10-8-20(9-11-33)34-15-18(14-30-34)17-12-21(22(28)29-13-17)24-32-31-23(36-24)16-4-6-19(27)7-5-16/h4-7,12-15,20H,8-11H2,1-3H3,(H2,28,29).

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

tert-butyl 4-[4-[6-amino-5-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 505.55 g/mol, XLogP of 4.96, 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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118110157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).