1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H31F2N7O4 — CID 24875468

About 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 24875468) has the molecular formula C33H31F2N7O4 and a molecular weight of 627.65 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-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-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 24875468
• Molecular Formula: C33H31F2N7O4
• Molecular Weight: 627.65 g/mol
• Exact Mass: 627.24
• IUPAC Name: 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: CN1CCN(Cc2ccc(-c3[nH]nc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5F)c34)o2)CC1
• InChI: InChI=1S/C33H31F2N7O4/c1-41-14-16-42(17-15-41)19-23-7-9-27(45-23)29-28-26(10-13-36-30(28)40-39-29)46-25-8-6-22(18-24(25)35)38-32(44)33(11-12-33)31(43)37-21-4-2-20(34)3-5-21/h2-10,13,18H,11-12,14-17,19H2,1H3,(H,37,43)(H,38,44)(H,36,39,40)
• InChIKey: BBNUDABPFWOBDA-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 128.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.65
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
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'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-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-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 24875468) is 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-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-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-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-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1CCN(Cc2ccc(-c3[nH]nc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5F)c34)o2)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is BBNUDABPFWOBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O4/c1-41-14-16-42(17-15-41)19-23-7-9-27(45-23)29-28-26(10-13-36-30(28)40-39-29)46-25-8-6-22(18-24(25)35)38-32(44)33(11-12-33)31(43)37-21-4-2-20(34)3-5-21/h2-10,13,18H,11-12,14-17,19H2,1H3,(H,37,43)(H,38,44)(H,36,39,40).

What are the key properties of 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 627.65 g/mol, XLogP of 5.39, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24875468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).