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

C26H28F2N6O5 — CID 137018293

IUPACtert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCOc1c(F)cc(Cc2nc(-c3cnn4c(C5CCN(C(=O)OC(C)(C)C)CC5)cc(=O)[nH]c34)no2)cc1F
InChIInChI=1S/C26H28F2N6O5/c1-26(2,3)38-25(36)33-7-5-15(6-8-33)19-12-20(35)30-24-16(13-29-34(19)24)23-31-21(39-32-23)11-14-9-17(27)22(37-4)18(28)10-14/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,30,35)
InChIKeyBQOPLLHWZJPMES-UHFFFAOYSA-N
MW542.54 g/mol
LogP4.06
Rot. Bonds5

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

tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (PubChem CID 137018293) has the molecular formula C26H28F2N6O5 and a molecular weight of 542.54 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
PubChem CID137018293
Molecular FormulaC26H28F2N6O5
Molecular Weight542.54 g/mol
Exact Mass542.21
IUPAC Nametert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
SMILESCOc1c(F)cc(Cc2nc(-c3cnn4c(C5CCN(C(=O)OC(C)(C)C)CC5)cc(=O)[nH]c34)no2)cc1F
InChIInChI=1S/C26H28F2N6O5/c1-26(2,3)38-25(36)33-7-5-15(6-8-33)19-12-20(35)30-24-16(13-29-34(19)24)23-31-21(39-32-23)11-14-9-17(27)22(37-4)18(28)10-14/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,30,35)
InChIKeyBQOPLLHWZJPMES-UHFFFAOYSA-N
XLogP4.06
TPSA127.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-(5-benzyl-1,2,4-oxadiazol-3-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025778
tert-butyl 4-[3-[5-[(3-chlorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025696
tert-butyl 4-[3-[3-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026141
3-[5-[(3,5-difluoro-4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-5-one
CID 137018723
tert-butyl 4-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026124
tert-butyl 4-[3-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025923
tert-butyl 4-[3-[3-[2-chloro-4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025697
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
tert-butyl 4-[3-[3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026108
tert-butyl 4-[3-(4-cyclohexyl-1,3-thiazol-2-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137025957
tert-butyl 4-[3-[4-methyl-5-(2-methylpropyl)-1,3-thiazol-2-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137026020
tert-butyl 4-[3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 137018216

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate (CID 137018293) is tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is COc1c(F)cc(Cc2nc(-c3cnn4c(C5CCN(C(=O)OC(C)(C)C)CC5)cc(=O)[nH]c34)no2)cc1F.
What is the InChIKey of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
The InChIKey is BQOPLLHWZJPMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6O5/c1-26(2,3)38-25(36)33-7-5-15(6-8-33)19-12-20(35)30-24-16(13-29-34(19)24)23-31-21(39-32-23)11-14-9-17(27)22(37-4)18(28)10-14/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,30,35).
What are the key properties of tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate has a molecular weight of 542.54 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-[(3,5-difluoro-4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]-5-oxo-4H-pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 137018293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).