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

C33H31F2N7O4 — CID 24876201

IUPAC1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCN1CCN(Cc2cc(-c3[nH]nc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5F)c34)co2)CC1
InChIInChI=1S/C33H31F2N7O4/c1-41-12-14-42(15-13-41)18-24-16-20(19-45-24)29-28-27(8-11-36-30(28)40-39-29)46-26-7-6-23(17-25(26)35)38-32(44)33(9-10-33)31(43)37-22-4-2-21(34)3-5-22/h2-8,11,16-17,19H,9-10,12-15,18H2,1H3,(H,37,43)(H,38,44)(H,36,39,40)
InChIKeyYUBGGAPZOZZEKF-UHFFFAOYSA-N
MW627.65 g/mol
LogP5.39
Rot. Bonds9

About 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-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-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 24876201) 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-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID24876201
Molecular FormulaC33H31F2N7O4
Molecular Weight627.65 g/mol
Exact Mass627.24
IUPAC Name1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCN1CCN(Cc2cc(-c3[nH]nc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5F)c34)co2)CC1
InChIInChI=1S/C33H31F2N7O4/c1-41-12-14-42(15-13-41)18-24-16-20(19-45-24)29-28-27(8-11-36-30(28)40-39-29)46-26-7-6-23(17-25(26)35)38-32(44)33(9-10-33)31(43)37-22-4-2-21(34)3-5-22/h2-8,11,16-17,19H,9-10,12-15,18H2,1H3,(H,37,43)(H,38,44)(H,36,39,40)
InChIKeyYUBGGAPZOZZEKF-UHFFFAOYSA-N
XLogP5.39
TPSA128.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-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-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 24876201) is 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-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-3-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-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1CCN(Cc2cc(-c3[nH]nc4nccc(Oc5ccc(NC(=O)C6(C(=O)Nc7ccc(F)cc7)CC6)cc5F)c34)co2)CC1.
What is the InChIKey of 1-N'-[3-fluoro-4-[[3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is YUBGGAPZOZZEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F2N7O4/c1-41-12-14-42(15-13-41)18-24-16-20(19-45-24)29-28-27(8-11-36-30(28)40-39-29)46-26-7-6-23(17-25(26)35)38-32(44)33(9-10-33)31(43)37-22-4-2-21(34)3-5-22/h2-8,11,16-17,19H,9-10,12-15,18H2,1H3,(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-3-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-3-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-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24876201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).