3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C47H51FN10O4 — CID 166069714

IUPAC3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3[nH]nc4ncc(-c5ccc(C6CCN(CC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)cc5)cc34)cc2F)n1
InChIInChI=1S/C47H51FN10O4/c1-47(2,3)45-52-44(62-55-45)43(60)50-26-34-9-8-33(25-39(34)48)41-38-24-35(27-49-42(38)54-53-41)31-6-4-30(5-7-31)32-16-19-56(20-17-32)28-29-14-21-57(22-15-29)36-10-12-37(13-11-36)58-23-18-40(59)51-46(58)61/h4-13,24-25,27,29,32H,14-23,26,28H2,1-3H3,(H,50,60)(H,49,53,54)(H,51,59,61)
InChIKeyQOBSOXDHJWTKFS-UHFFFAOYSA-N
MW838.99 g/mol
LogP7.58
Rot. Bonds10

About 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069714) has the molecular formula C47H51FN10O4 and a molecular weight of 838.99 g/mol. Its IUPAC name is 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID166069714
Molecular FormulaC47H51FN10O4
Molecular Weight838.99 g/mol
Exact Mass838.41
IUPAC Name3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCC(C)(C)c1noc(C(=O)NCc2ccc(-c3[nH]nc4ncc(-c5ccc(C6CCN(CC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)cc5)cc34)cc2F)n1
InChIInChI=1S/C47H51FN10O4/c1-47(2,3)45-52-44(62-55-45)43(60)50-26-34-9-8-33(25-39(34)48)41-38-24-35(27-49-42(38)54-53-41)31-6-4-30(5-7-31)32-16-19-56(20-17-32)28-29-14-21-57(22-15-29)36-10-12-37(13-11-36)58-23-18-40(59)51-46(58)61/h4-13,24-25,27,29,32H,14-23,26,28H2,1-3H3,(H,50,60)(H,49,53,54)(H,51,59,61)
InChIKeyQOBSOXDHJWTKFS-UHFFFAOYSA-N
XLogP7.58
TPSA165.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.99
LogP ≤ 57.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069714) is 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is CC(C)(C)c1noc(C(=O)NCc2ccc(-c3[nH]nc4ncc(-c5ccc(C6CCN(CC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)cc5)cc34)cc2F)n1.
What is the InChIKey of 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is QOBSOXDHJWTKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51FN10O4/c1-47(2,3)45-52-44(62-55-45)43(60)50-26-34-9-8-33(25-39(34)48)41-38-24-35(27-49-42(38)54-53-41)31-6-4-30(5-7-31)32-16-19-56(20-17-32)28-29-14-21-57(22-15-29)36-10-12-37(13-11-36)58-23-18-40(59)51-46(58)61/h4-13,24-25,27,29,32H,14-23,26,28H2,1-3H3,(H,50,60)(H,49,53,54)(H,51,59,61).
What are the key properties of 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 838.99 g/mol, XLogP of 7.58, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-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]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166069714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).