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

C43H44FN9O4 — CID 166069719

IUPAC3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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(CCc7ccc(N8CCC(=O)NC8=O)cc7)CC6)cc5)cc34)cc2F)n1
InChIInChI=1S/C43H44FN9O4/c1-43(2,3)41-48-40(57-51-41)39(55)46-24-31-11-10-30(23-35(31)44)37-34-22-32(25-45-38(34)50-49-37)28-8-6-27(7-9-28)29-15-19-52(20-16-29)18-14-26-4-12-33(13-5-26)53-21-17-36(54)47-42(53)56/h4-13,22-23,25,29H,14-21,24H2,1-3H3,(H,46,55)(H,45,49,50)(H,47,54,56)
InChIKeyRHZOUVBTSNBMNM-UHFFFAOYSA-N
MW769.88 g/mol
LogP6.91
Rot. Bonds10

About 3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069719) has the molecular formula C43H44FN9O4 and a molecular weight of 769.88 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID166069719
Molecular FormulaC43H44FN9O4
Molecular Weight769.88 g/mol
Exact Mass769.35
IUPAC Name3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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(CCc7ccc(N8CCC(=O)NC8=O)cc7)CC6)cc5)cc34)cc2F)n1
InChIInChI=1S/C43H44FN9O4/c1-43(2,3)41-48-40(57-51-41)39(55)46-24-31-11-10-30(23-35(31)44)37-34-22-32(25-45-38(34)50-49-37)28-8-6-27(7-9-28)29-15-19-52(20-16-29)18-14-26-4-12-33(13-5-26)53-21-17-36(54)47-42(53)56/h4-13,22-23,25,29H,14-21,24H2,1-3H3,(H,46,55)(H,45,49,50)(H,47,54,56)
InChIKeyRHZOUVBTSNBMNM-UHFFFAOYSA-N
XLogP6.91
TPSA162.24 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.88
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069719) is 3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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(CCc7ccc(N8CCC(=O)NC8=O)cc7)CC6)cc5)cc34)cc2F)n1.
What is the InChIKey of 3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]piperidin-4-yl]phenyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RHZOUVBTSNBMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H44FN9O4/c1-43(2,3)41-48-40(57-51-41)39(55)46-24-31-11-10-30(23-35(31)44)37-34-22-32(25-45-38(34)50-49-37)28-8-6-27(7-9-28)29-15-19-52(20-16-29)18-14-26-4-12-33(13-5-26)53-21-17-36(54)47-42(53)56/h4-13,22-23,25,29H,14-21,24H2,1-3H3,(H,46,55)(H,45,49,50)(H,47,54,56).
What are the key properties of 3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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 769.88 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[5-[4-[1-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]ethyl]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 166069719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).