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

C26H27F2N7O3 — CID 154628058

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

tert-butyl 4-[4-[6-amino-5-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 154628058) has the molecular formula C26H27F2N7O3 and a molecular weight of 523.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-amino-5-[5-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 154628058
• Molecular Formula: C26H27F2N7O3
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.21
• IUPAC Name: tert-butyl 4-[4-[6-amino-5-[5-(2,5-difluorophenyl)-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(-c5cc(F)ccc5F)o4)c3)cn2)CC1
• InChI: InChI=1S/C26H27F2N7O3/c1-26(2,3)38-25(36)34-8-6-18(7-9-34)35-14-16(13-31-35)15-10-20(22(29)30-12-15)24-33-32-23(37-24)19-11-17(27)4-5-21(19)28/h4-5,10-14,18H,6-9H2,1-3H3,(H2,29,30)
• InChIKey: VNQZNOGVDKEAHC-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 125.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	5.09
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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 154628058) is tert-butyl 4-[4-[6-amino-5-[5-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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(-c5cc(F)ccc5F)o4)c3)cn2)CC1.

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

The InChIKey is VNQZNOGVDKEAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N7O3/c1-26(2,3)38-25(36)34-8-6-18(7-9-34)35-14-16(13-31-35)15-10-20(22(29)30-12-15)24-33-32-23(37-24)19-11-17(27)4-5-21(19)28/h4-5,10-14,18H,6-9H2,1-3H3,(H2,29,30).

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

tert-butyl 4-[4-[6-amino-5-[5-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 523.54 g/mol, XLogP of 5.09, 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-(2,5-difluorophenyl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 154628058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).