2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

C38H36F2N8O3 — CID 68516176

IUPAC2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cn2nc(NC3CCN(C)CC3)c3c(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H36F2N8O3/c1-47-20-16-27(17-21-47)43-36-34-33(15-19-42-37(34)48(46-36)23-24-5-12-29(50-2)13-6-24)51-32-14-11-28(22-31(32)40)44-35-30(4-3-18-41-35)38(49)45-26-9-7-25(39)8-10-26/h3-15,18-19,22,27H,16-17,20-21,23H2,1-2H3,(H,41,44)(H,43,46)(H,45,49)
InChIKeyQVOHLGDIVIMXBR-UHFFFAOYSA-N
MW690.76 g/mol
LogP7.46
Rot. Bonds11

About 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide

2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 68516176) has the molecular formula C38H36F2N8O3 and a molecular weight of 690.76 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID68516176
Molecular FormulaC38H36F2N8O3
Molecular Weight690.76 g/mol
Exact Mass690.29
IUPAC Name2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cn2nc(NC3CCN(C)CC3)c3c(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H36F2N8O3/c1-47-20-16-27(17-21-47)43-36-34-33(15-19-42-37(34)48(46-36)23-24-5-12-29(50-2)13-6-24)51-32-14-11-28(22-31(32)40)44-35-30(4-3-18-41-35)38(49)45-26-9-7-25(39)8-10-26/h3-15,18-19,22,27H,16-17,20-21,23H2,1-2H3,(H,41,44)(H,43,46)(H,45,49)
InChIKeyQVOHLGDIVIMXBR-UHFFFAOYSA-N
XLogP7.46
TPSA118.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.76
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The IUPAC name of 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 68516176) is 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is COc1ccc(Cn2nc(NC3CCN(C)CC3)c3c(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)ccnc32)cc1.
What is the InChIKey of 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is QVOHLGDIVIMXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N8O3/c1-47-20-16-27(17-21-47)43-36-34-33(15-19-42-37(34)48(46-36)23-24-5-12-29(50-2)13-6-24)51-32-14-11-28(22-31(32)40)44-35-30(4-3-18-41-35)38(49)45-26-9-7-25(39)8-10-26/h3-15,18-19,22,27H,16-17,20-21,23H2,1-2H3,(H,41,44)(H,43,46)(H,45,49).
What are the key properties of 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 690.76 g/mol, XLogP of 7.46, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[(1-methylpiperidin-4-yl)amino]pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 68516176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).