tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

C26H27F3N6O5 — CID 137025963

About tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137025963) has the molecular formula C26H27F3N6O5 and a molecular weight of 560.53 g/mol. Its IUPAC name is tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• PubChem CID: 137025963
• Molecular Formula: C26H27F3N6O5
• Molecular Weight: 560.53 g/mol
• Exact Mass: 560.20
• IUPAC Name: tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(Cc5ccc(OC(F)(F)F)cc5)o4)cnn23)CC1
• InChI: InChI=1S/C26H27F3N6O5/c1-25(2,3)40-24(37)34-10-8-16(9-11-34)19-13-20(36)31-22-18(14-30-35(19)22)23-33-32-21(38-23)12-15-4-6-17(7-5-15)39-26(27,28)29/h4-7,13-14,16H,8-12H2,1-3H3,(H,31,36)
• InChIKey: PHCKJGPRJDWBOU-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 127.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.53
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137025963) is tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(=O)[nH]c3c(-c4nnc(Cc5ccc(OC(F)(F)F)cc5)o4)cnn23)CC1.

What is the InChIKey of tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

The InChIKey is PHCKJGPRJDWBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O5/c1-25(2,3)40-24(37)34-10-8-16(9-11-34)19-13-20(36)31-22-18(14-30-35(19)22)23-33-32-21(38-23)12-15-4-6-17(7-5-15)39-26(27,28)29/h4-7,13-14,16H,8-12H2,1-3H3,(H,31,36).

What are the key properties of tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?

tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 560.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-oxo-3-[5-[[4-(trifluoromethoxy)phenyl]methyl]-1,3,4-oxadiazol-2-yl]-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137025963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).