1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H31F2N7O4 — CID 68514155

About 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68514155) has the molecular formula C35H31F2N7O4 and a molecular weight of 651.67 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 68514155
• Molecular Formula: C35H31F2N7O4
• Molecular Weight: 651.67 g/mol
• Exact Mass: 651.24
• IUPAC Name: 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN1CCN(C(=O)c2ccc(-c3[nH]nc4nccc(Oc5ccc(N(C(=O)C6(C(N)=O)CC6)c6ccc(F)cc6)cc5F)c34)cc2)CC1
• InChI: InChI=1S/C35H31F2N7O4/c1-42-16-18-43(19-17-42)32(45)22-4-2-21(3-5-22)30-29-28(12-15-39-31(29)41-40-30)48-27-11-10-25(20-26(27)37)44(24-8-6-23(36)7-9-24)34(47)35(13-14-35)33(38)46/h2-12,15,20H,13-14,16-19H2,1H3,(H2,38,46)(H,39,40,41)
• InChIKey: VSZDBLOSUHKWQE-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 137.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68514155) is 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1CCN(C(=O)c2ccc(-c3[nH]nc4nccc(Oc5ccc(N(C(=O)C6(C(N)=O)CC6)c6ccc(F)cc6)cc5F)c34)cc2)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is VSZDBLOSUHKWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F2N7O4/c1-42-16-18-43(19-17-42)32(45)22-4-2-21(3-5-22)30-29-28(12-15-39-31(29)41-40-30)48-27-11-10-25(20-26(27)37)44(24-8-6-23(36)7-9-24)34(47)35(13-14-35)33(38)46/h2-12,15,20H,13-14,16-19H2,1H3,(H2,38,46)(H,39,40,41).

What are the key properties of 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 651.67 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[3-[4-(4-methylpiperazine-1-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68514155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).