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

C46H50FN11O4 — CID 166069700

IUPAC3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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(N6CCN(CC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)cc5)cc34)cc2F)n1
InChIInChI=1S/C46H50FN11O4/c1-46(2,3)44-51-43(62-54-44)42(60)49-26-32-5-4-31(25-38(32)47)40-37-24-33(27-48-41(37)53-52-40)30-6-8-34(9-7-30)57-22-20-55(21-23-57)28-29-14-17-56(18-15-29)35-10-12-36(13-11-35)58-19-16-39(59)50-45(58)61/h4-13,24-25,27,29H,14-23,26,28H2,1-3H3,(H,49,60)(H,48,52,53)(H,50,59,61)
InChIKeyKLYKPGRQPPKKOY-UHFFFAOYSA-N
MW839.98 g/mol
LogP6.53
Rot. Bonds10

About 3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069700) has the molecular formula C46H50FN11O4 and a molecular weight of 839.98 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID166069700
Molecular FormulaC46H50FN11O4
Molecular Weight839.98 g/mol
Exact Mass839.40
IUPAC Name3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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(N6CCN(CC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)cc5)cc34)cc2F)n1
InChIInChI=1S/C46H50FN11O4/c1-46(2,3)44-51-43(62-54-44)42(60)49-26-32-5-4-31(25-38(32)47)40-37-24-33(27-48-41(37)53-52-40)30-6-8-34(9-7-30)57-22-20-55(21-23-57)28-29-14-17-56(18-15-29)35-10-12-36(13-11-35)58-19-16-39(59)50-45(58)61/h4-13,24-25,27,29H,14-23,26,28H2,1-3H3,(H,49,60)(H,48,52,53)(H,50,59,61)
InChIKeyKLYKPGRQPPKKOY-UHFFFAOYSA-N
XLogP6.53
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.98
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069700) is 3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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(N6CCN(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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KLYKPGRQPPKKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50FN11O4/c1-46(2,3)44-51-43(62-54-44)42(60)49-26-32-5-4-31(25-38(32)47)40-37-24-33(27-48-41(37)53-52-40)30-6-8-34(9-7-30)57-22-20-55(21-23-57)28-29-14-17-56(18-15-29)35-10-12-36(13-11-35)58-19-16-39(59)50-45(58)61/h4-13,24-25,27,29H,14-23,26,28H2,1-3H3,(H,49,60)(H,48,52,53)(H,50,59,61).
What are the key properties of 3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-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-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 839.98 g/mol, XLogP of 6.53, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[5-[4-[4-[[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]methyl]piperazin-1-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166069700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).