5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide

C47H52FN11O4 — CID 163736885

IUPAC5-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]-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(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c1F
InChIInChI=1S/C47H52FN11O4/c1-29-32(26-50-44(61)43-52-45(63-55-43)47(2,3)4)7-14-37(40(29)48)41-38-25-33(27-49-42(38)54-53-41)31-5-8-34(9-6-31)58-23-21-56(22-24-58)28-30-15-18-57(19-16-30)35-10-12-36(13-11-35)59-20-17-39(60)51-46(59)62/h5-14,25,27,30H,15-24,26,28H2,1-4H3,(H,50,61)(H,49,53,54)(H,51,60,62)
InChIKeyLEKDZYCFAUEBOT-UHFFFAOYSA-N
MW854.00 g/mol
LogP6.83
Rot. Bonds10

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

5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 163736885) has the molecular formula C47H52FN11O4 and a molecular weight of 854.00 g/mol. Its IUPAC name is 5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID163736885
Molecular FormulaC47H52FN11O4
Molecular Weight854.00 g/mol
Exact Mass853.42
IUPAC Name5-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]-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(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c1F
InChIInChI=1S/C47H52FN11O4/c1-29-32(26-50-44(61)43-52-45(63-55-43)47(2,3)4)7-14-37(40(29)48)41-38-25-33(27-49-42(38)54-53-41)31-5-8-34(9-6-31)58-23-21-56(22-24-58)28-30-15-18-57(19-16-30)35-10-12-36(13-11-35)59-20-17-39(60)51-46(59)62/h5-14,25,27,30H,15-24,26,28H2,1-4H3,(H,50,61)(H,49,53,54)(H,51,60,62)
InChIKeyLEKDZYCFAUEBOT-UHFFFAOYSA-N
XLogP6.83
TPSA168.72 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.00
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-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]-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-[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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 163736885) is 5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-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]-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(N5CCN(CC6CCN(c7ccc(N8CCC(=O)NC8=O)cc7)CC6)CC5)cc4)cc23)c1F.
What is the InChIKey of 5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is LEKDZYCFAUEBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52FN11O4/c1-29-32(26-50-44(61)43-52-45(63-55-43)47(2,3)4)7-14-37(40(29)48)41-38-25-33(27-49-42(38)54-53-41)31-5-8-34(9-6-31)58-23-21-56(22-24-58)28-30-15-18-57(19-16-30)35-10-12-36(13-11-35)59-20-17-39(60)51-46(59)62/h5-14,25,27,30H,15-24,26,28H2,1-4H3,(H,50,61)(H,49,53,54)(H,51,60,62).
What are the key properties of 5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 854.00 g/mol, XLogP of 6.83, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-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]-3-fluoro-2-methylphenyl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 163736885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).