1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C41H39F2N7O5 — CID 68512150

IUPAC1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cn2nc(-c3coc(CN4CCN(C)CC4)c3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C41H39F2N7O5/c1-47-17-19-48(20-18-47)24-32-21-27(25-54-32)37-36-35(13-16-45-38(36)49(46-37)23-26-3-10-31(53-2)11-4-26)55-34-12-9-30(22-33(34)43)50(29-7-5-28(42)6-8-29)40(52)41(14-15-41)39(44)51/h3-13,16,21-22,25H,14-15,17-20,23-24H2,1-2H3,(H2,44,51)
InChIKeyWPGOGXGIHWCEIN-UHFFFAOYSA-N
MW747.80 g/mol
LogP6.50
Rot. Bonds12

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

1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68512150) has the molecular formula C41H39F2N7O5 and a molecular weight of 747.80 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID68512150
Molecular FormulaC41H39F2N7O5
Molecular Weight747.80 g/mol
Exact Mass747.30
IUPAC Name1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cn2nc(-c3coc(CN4CCN(C)CC4)c3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C41H39F2N7O5/c1-47-17-19-48(20-18-47)24-32-21-27(25-54-32)37-36-35(13-16-45-38(36)49(46-37)23-26-3-10-31(53-2)11-4-26)55-34-12-9-30(22-33(34)43)50(29-7-5-28(42)6-8-29)40(52)41(14-15-41)39(44)51/h3-13,16,21-22,25H,14-15,17-20,23-24H2,1-2H3,(H2,44,51)
InChIKeyWPGOGXGIHWCEIN-UHFFFAOYSA-N
XLogP6.50
TPSA132.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.80
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68512150) is 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(Cn2nc(-c3coc(CN4CCN(C)CC4)c3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1.
What is the InChIKey of 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is WPGOGXGIHWCEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39F2N7O5/c1-47-17-19-48(20-18-47)24-32-21-27(25-54-32)37-36-35(13-16-45-38(36)49(46-37)23-26-3-10-31(53-2)11-4-26)55-34-12-9-30(22-33(34)43)50(29-7-5-28(42)6-8-29)40(52)41(14-15-41)39(44)51/h3-13,16,21-22,25H,14-15,17-20,23-24H2,1-2H3,(H2,44,51).
What are the key properties of 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 747.80 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68512150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).