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

C38H35F2N7O4 — CID 67221498

IUPAC2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cn2nc(OCC3CCNCC3)c3c(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H35F2N7O4/c1-49-29-11-4-24(5-12-29)22-47-36-34(38(46-47)50-23-25-14-18-41-19-15-25)33(16-20-43-36)51-32-13-10-28(21-31(32)40)44-35-30(3-2-17-42-35)37(48)45-27-8-6-26(39)7-9-27/h2-13,16-17,20-21,25,41H,14-15,18-19,22-23H2,1H3,(H,42,44)(H,45,48)
InChIKeyHRDZGRKYQYQHPL-UHFFFAOYSA-N
MW691.74 g/mol
LogP7.33
Rot. Bonds12

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

2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (PubChem CID 67221498) has the molecular formula C38H35F2N7O4 and a molecular weight of 691.74 g/mol. Its IUPAC name is 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
PubChem CID67221498
Molecular FormulaC38H35F2N7O4
Molecular Weight691.74 g/mol
Exact Mass691.27
IUPAC Name2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide
SMILESCOc1ccc(Cn2nc(OCC3CCNCC3)c3c(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C38H35F2N7O4/c1-49-29-11-4-24(5-12-29)22-47-36-34(38(46-47)50-23-25-14-18-41-19-15-25)33(16-20-43-36)51-32-13-10-28(21-31(32)40)44-35-30(3-2-17-42-35)37(48)45-27-8-6-26(39)7-9-27/h2-13,16-17,20-21,25,41H,14-15,18-19,22-23H2,1H3,(H,42,44)(H,45,48)
InChIKeyHRDZGRKYQYQHPL-UHFFFAOYSA-N
XLogP7.33
TPSA124.45 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.74
LogP ≤ 57.33
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-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide (CID 67221498) is 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)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-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is COc1ccc(Cn2nc(OCC3CCNCC3)c3c(Oc4ccc(Nc5ncccc5C(=O)Nc5ccc(F)cc5)cc4F)ccnc32)cc1.
What is the InChIKey of 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
The InChIKey is HRDZGRKYQYQHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35F2N7O4/c1-49-29-11-4-24(5-12-29)22-47-36-34(38(46-47)50-23-25-14-18-41-19-15-25)33(16-20-43-36)51-32-13-10-28(21-31(32)40)44-35-30(3-2-17-42-35)37(48)45-27-8-6-26(39)7-9-27/h2-13,16-17,20-21,25,41H,14-15,18-19,22-23H2,1H3,(H,42,44)(H,45,48).
What are the key properties of 2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide?
2-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide has a molecular weight of 691.74 g/mol, XLogP of 7.33, 12 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-(piperidin-4-ylmethoxy)pyrazolo[3,4-b]pyridin-4-yl]oxyanilino]-N-(4-fluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 67221498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).