1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C38H30F2N6O5 — CID 68514267

About 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68514267) has the molecular formula C38H30F2N6O5 and a molecular weight of 688.69 g/mol. Its IUPAC name is 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68514267
• Molecular Formula: C38H30F2N6O5
• Molecular Weight: 688.69 g/mol
• Exact Mass: 688.22
• IUPAC Name: 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: COc1ccc(Cn2nc(-c3ccc(C(N)=O)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
• InChI: InChI=1S/C38H30F2N6O5/c1-50-28-13-2-22(3-14-28)21-45-35-32(33(44-45)23-4-6-24(7-5-23)34(41)47)31(16-19-43-35)51-30-15-12-27(20-29(30)40)46(26-10-8-25(39)9-11-26)37(49)38(17-18-38)36(42)48/h2-16,19-20H,17-18,21H2,1H3,(H2,41,47)(H2,42,48)
• InChIKey: QWCZBVYTJUFNCH-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 155.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.69
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68514267) is 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(Cn2nc(-c3ccc(C(N)=O)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1.

What is the InChIKey of 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is QWCZBVYTJUFNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30F2N6O5/c1-50-28-13-2-22(3-14-28)21-45-35-32(33(44-45)23-4-6-24(7-5-23)34(41)47)31(16-19-43-35)51-30-15-12-27(20-29(30)40)46(26-10-8-25(39)9-11-26)37(49)38(17-18-38)36(42)48/h2-16,19-20H,17-18,21H2,1H3,(H2,41,47)(H2,42,48).

What are the key properties of 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 688.69 g/mol, XLogP of 6.25, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[4-[3-(4-carbamoylphenyl)-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68514267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).