3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

C46H51FN12O4 — CID 166069718

IUPAC3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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(CCC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)nc5)cc34)cc2F)n1
InChIInChI=1S/C46H51FN12O4/c1-46(2,3)44-52-43(63-55-44)42(61)50-27-32-5-4-30(25-37(32)47)40-36-24-33(28-49-41(36)54-53-40)31-6-11-38(48-26-31)58-22-20-56(21-23-58)16-12-29-13-17-57(18-14-29)34-7-9-35(10-8-34)59-19-15-39(60)51-45(59)62/h4-11,24-26,28-29H,12-23,27H2,1-3H3,(H,50,61)(H,49,53,54)(H,51,60,62)
InChIKeyYJTMGCKTHCIGPL-UHFFFAOYSA-N
MW854.99 g/mol
LogP6.31
Rot. Bonds11

About 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 166069718) has the molecular formula C46H51FN12O4 and a molecular weight of 854.99 g/mol. Its IUPAC name is 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID166069718
Molecular FormulaC46H51FN12O4
Molecular Weight854.99 g/mol
Exact Mass854.41
IUPAC Name3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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(CCC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)nc5)cc34)cc2F)n1
InChIInChI=1S/C46H51FN12O4/c1-46(2,3)44-52-43(63-55-44)42(61)50-27-32-5-4-30(25-37(32)47)40-36-24-33(28-49-41(36)54-53-40)31-6-11-38(48-26-31)58-22-20-56(21-23-58)16-12-29-13-17-57(18-14-29)34-7-9-35(10-8-34)59-19-15-39(60)51-45(59)62/h4-11,24-26,28-29H,12-23,27H2,1-3H3,(H,50,61)(H,49,53,54)(H,51,60,62)
InChIKeyYJTMGCKTHCIGPL-UHFFFAOYSA-N
XLogP6.31
TPSA181.61 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.99
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 166069718) is 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-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(CCC7CCN(c8ccc(N9CCC(=O)NC9=O)cc8)CC7)CC6)nc5)cc34)cc2F)n1.
What is the InChIKey of 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is YJTMGCKTHCIGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51FN12O4/c1-46(2,3)44-52-43(63-55-44)42(61)50-27-32-5-4-30(25-37(32)47)40-36-24-33(28-49-41(36)54-53-40)31-6-11-38(48-26-31)58-22-20-56(21-23-58)16-12-29-13-17-57(18-14-29)34-7-9-35(10-8-34)59-19-15-39(60)51-45(59)62/h4-11,24-26,28-29H,12-23,27H2,1-3H3,(H,50,61)(H,49,53,54)(H,51,60,62).
What are the key properties of 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 854.99 g/mol, XLogP of 6.31, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[4-[5-[6-[4-[2-[1-[4-(2,4-dioxo-1,3-diazinan-1-yl)phenyl]piperidin-4-yl]ethyl]piperazin-1-yl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-2-fluorophenyl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 166069718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).