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

C48H53FN10O4 — CID 166069716

IUPAC5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2noc(C(C)(C)C)n2)ccc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c1F
InChIInChI=1S/C48H53FN10O4/c1-29-34(26-51-45(61)44-53-46(63-56-44)48(2,3)4)9-14-38(41(29)49)42-39-25-35(27-50-43(39)55-54-42)32-7-5-31(6-8-32)33-17-20-57(21-18-33)28-30-15-22-58(23-16-30)36-10-12-37(13-11-36)59-24-19-40(60)52-47(59)62/h5-14,25,27,30,33H,15-24,26,28H2,1-4H3,(H,51,61)(H,50,54,55)(H,52,60,62)
InChIKeyHGDKGXJMMCAVMK-UHFFFAOYSA-N
MW853.02 g/mol
LogP7.89
Rot. Bonds10

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

5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 166069716) has the molecular formula C48H53FN10O4 and a molecular weight of 853.02 g/mol. Its IUPAC name is 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID166069716
Molecular FormulaC48H53FN10O4
Molecular Weight853.02 g/mol
Exact Mass852.42
IUPAC Name5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESCc1c(CNC(=O)c2noc(C(C)(C)C)n2)ccc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c1F
InChIInChI=1S/C48H53FN10O4/c1-29-34(26-51-45(61)44-53-46(63-56-44)48(2,3)4)9-14-38(41(29)49)42-39-25-35(27-50-43(39)55-54-42)32-7-5-31(6-8-32)33-17-20-57(21-18-33)28-30-15-22-58(23-16-30)36-10-12-37(13-11-36)59-24-19-40(60)52-47(59)62/h5-14,25,27,30,33H,15-24,26,28H2,1-4H3,(H,51,61)(H,50,54,55)(H,52,60,62)
InChIKeyHGDKGXJMMCAVMK-UHFFFAOYSA-N
XLogP7.89
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.02
LogP ≤ 57.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 166069716) is 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is Cc1c(CNC(=O)c2noc(C(C)(C)C)n2)ccc(-c2[nH]nc3ncc(-c4ccc(C5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c1F.
What is the InChIKey of 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is HGDKGXJMMCAVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53FN10O4/c1-29-34(26-51-45(61)44-53-46(63-56-44)48(2,3)4)9-14-38(41(29)49)42-39-25-35(27-50-43(39)55-54-42)32-7-5-31(6-8-32)33-17-20-57(21-18-33)28-30-15-22-58(23-16-30)36-10-12-37(13-11-36)59-24-19-40(60)52-47(59)62/h5-14,25,27,30,33H,15-24,26,28H2,1-4H3,(H,51,61)(H,50,54,55)(H,52,60,62).
What are the key properties of 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 853.02 g/mol, XLogP of 7.89, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[[4-[5-[4-[1-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 166069716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).