methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate

C39H31F2N5O6 — CID 68517960

About methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate

methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate (PubChem CID 68517960) has the molecular formula C39H31F2N5O6 and a molecular weight of 703.70 g/mol. Its IUPAC name is methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate
• PubChem CID: 68517960
• Molecular Formula: C39H31F2N5O6
• Molecular Weight: 703.70 g/mol
• Exact Mass: 703.22
• IUPAC Name: methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate
• SMILES: COC(=O)c1ccc(-c2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c23)cc1
• InChI: InChI=1S/C39H31F2N5O6/c1-50-29-14-3-23(4-15-29)22-46-35-33(34(45-46)24-5-7-25(8-6-24)36(47)51-2)32(17-20-42-35)52-31-16-13-28(21-30(31)41)44-38(49)39(18-19-39)37(48)43-27-11-9-26(40)10-12-27/h3-17,20-21H,18-19,22H2,1-2H3,(H,43,48)(H,44,49)
• InChIKey: WINVTQXQTYUDJS-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 133.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.70
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate?

The IUPAC name of methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate (CID 68517960) is methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate.

What is the SMILES notation for methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate?

The canonical SMILES for methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate is COC(=O)c1ccc(-c2nn(Cc3ccc(OC)cc3)c3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c23)cc1.

What is the InChIKey of methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate?

The InChIKey is WINVTQXQTYUDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31F2N5O6/c1-50-29-14-3-23(4-15-29)22-46-35-33(34(45-46)24-5-7-25(8-6-24)36(47)51-2)32(17-20-42-35)52-31-16-13-28(21-30(31)41)44-38(49)39(18-19-39)37(48)43-27-11-9-26(40)10-12-27/h3-17,20-21H,18-19,22H2,1-2H3,(H,43,48)(H,44,49).

What are the key properties of methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate?

methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate has a molecular weight of 703.70 g/mol, XLogP of 7.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]benzoate is sourced from PubChem (CID 68517960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).