5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

C48H54FN11O4 — CID 166069711

IUPAC5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C48H54FN11O4/c1-29-24-33(8-12-37(29)30(2)51-45(62)44-53-46(64-56-44)48(3,4)5)42-38-25-34(27-50-43(38)55-54-42)32-6-9-35(10-7-32)58-22-20-57(21-23-58)28-31-14-17-59(18-15-31)40-13-11-36(26-39(40)49)60-19-16-41(61)52-47(60)63/h6-13,24-27,30-31H,14-23,28H2,1-5H3,(H,51,62)(H,50,54,55)(H,52,61,63)/t30-/m1/s1
InChIKeyVFNCACTXBYZHMF-SSEXGKCCSA-N
MW868.03 g/mol
LogP7.40
Rot. Bonds10

About 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide

5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166069711) has the molecular formula C48H54FN11O4 and a molecular weight of 868.03 g/mol. Its IUPAC name is 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166069711
Molecular FormulaC48H54FN11O4
Molecular Weight868.03 g/mol
Exact Mass867.43
IUPAC Name5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1
InChIInChI=1S/C48H54FN11O4/c1-29-24-33(8-12-37(29)30(2)51-45(62)44-53-46(64-56-44)48(3,4)5)42-38-25-34(27-50-43(38)55-54-42)32-6-9-35(10-7-32)58-22-20-57(21-23-58)28-31-14-17-59(18-15-31)40-13-11-36(26-39(40)49)60-19-16-41(61)52-47(60)63/h6-13,24-27,30-31H,14-23,28H2,1-5H3,(H,51,62)(H,50,54,55)(H,52,61,63)/t30-/m1/s1
InChIKeyVFNCACTXBYZHMF-SSEXGKCCSA-N
XLogP7.40
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500868.03
LogP ≤ 57.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide with MolForge

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Related Compounds

5-[4-[4-[[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172442557
Catadegbrutinib
CID 166521972
5-[4-[4-[4-[6-[(2,4-difluorophenyl)methylamino]-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]phenyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 172468396
5-tert-butyl-N-[[4-[2-[[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-3-yl]amino]-5-fluoropyrimidin-4-yl]-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 177655512
US12172992, Example 5
CID 169081270
US12172992, Example 4
CID 169081285
US12172992, Example 11
CID 169081291
US12172992, Example 12
CID 169081330
US12172992, Example 7
CID 169081340
US12172992, Example 10
CID 169081341
3-tert-butyl-N-[(1S)-1-[4-[6-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 163647934
(3R)-1-[2-[4-[4-(5-fluoropyrimidin-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-pyridin-4-yl-1H-indazol-5-yl)pyrrolidine-3-carboxamide
CID 24866473

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide (CID 166069711) is 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is Cc1cc(-c2[nH]nc3ncc(-c4ccc(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7F)CC6)CC5)cc4)cc23)ccc1[C@@H](C)NC(=O)c1noc(C(C)(C)C)n1.
What is the InChIKey of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is VFNCACTXBYZHMF-SSEXGKCCSA-N. The full InChI is InChI=1S/C48H54FN11O4/c1-29-24-33(8-12-37(29)30(2)51-45(62)44-53-46(64-56-44)48(3,4)5)42-38-25-34(27-50-43(38)55-54-42)32-6-9-35(10-7-32)58-22-20-57(21-23-58)28-31-14-17-59(18-15-31)40-13-11-36(26-39(40)49)60-19-16-41(61)52-47(60)63/h6-13,24-27,30-31H,14-23,28H2,1-5H3,(H,51,62)(H,50,54,55)(H,52,61,63)/t30-/m1/s1.
What are the key properties of 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 868.03 g/mol, XLogP of 7.40, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(1R)-1-[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)-2-fluorophenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-methylphenyl]ethyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166069711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).