3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride

C23H28ClFN8O2 — CID 135205252

IUPAC3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
SMILESCNCCNc1n[nH]c2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c12.Cl
InChIInChI=1S/C23H27FN8O2.ClH/c1-23(2,3)22-29-21(34-32-22)20(33)28-12-14-6-5-13(11-16(14)24)15-7-8-26-18-17(15)19(31-30-18)27-10-9-25-4;/h5-8,11,25H,9-10,12H2,1-4H3,(H,28,33)(H2,26,27,30,31);1H
InChIKeyOYVPPPCBKHHCOX-UHFFFAOYSA-N
MW502.98 g/mol
LogP3.43
Rot. Bonds8

About 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride

3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride (PubChem CID 135205252) has the molecular formula C23H28ClFN8O2 and a molecular weight of 502.98 g/mol. Its IUPAC name is 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
PubChem CID135205252
Molecular FormulaC23H28ClFN8O2
Molecular Weight502.98 g/mol
Exact Mass502.20
IUPAC Name3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride
SMILESCNCCNc1n[nH]c2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c12.Cl
InChIInChI=1S/C23H27FN8O2.ClH/c1-23(2,3)22-29-21(34-32-22)20(33)28-12-14-6-5-13(11-16(14)24)15-7-8-26-18-17(15)19(31-30-18)27-10-9-25-4;/h5-8,11,25H,9-10,12H2,1-4H3,(H,28,33)(H2,26,27,30,31);1H
InChIKeyOYVPPPCBKHHCOX-UHFFFAOYSA-N
XLogP3.43
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.98
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride 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-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
The IUPAC name of 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride (CID 135205252) is 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride.
What is the SMILES notation for 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
The canonical SMILES for 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride is CNCCNc1n[nH]c2nccc(-c3ccc(CNC(=O)c4nc(C(C)(C)C)no4)c(F)c3)c12.Cl.
What is the InChIKey of 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
The InChIKey is OYVPPPCBKHHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN8O2.ClH/c1-23(2,3)22-29-21(34-32-22)20(33)28-12-14-6-5-13(11-16(14)24)15-7-8-26-18-17(15)19(31-30-18)27-10-9-25-4;/h5-8,11,25H,9-10,12H2,1-4H3,(H,28,33)(H2,26,27,30,31);1H.
What are the key properties of 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride?
3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride has a molecular weight of 502.98 g/mol, XLogP of 3.43, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[[2-fluoro-4-[3-[2-(methylamino)ethylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 135205252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).