1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C43H39F2N7O5 — CID 68509524

IUPAC1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C43H39F2N7O5/c1-49-21-23-50(24-22-49)40(53)29-7-5-28(6-8-29)38-37-36(17-20-47-39(37)51(48-38)26-27-3-14-33(56-2)15-4-27)57-35-16-13-32(25-34(35)45)52(31-11-9-30(44)10-12-31)42(55)43(18-19-43)41(46)54/h3-17,20,25H,18-19,21-24,26H2,1-2H3,(H2,46,54)
InChIKeyXNRDCIHJOCABMS-UHFFFAOYSA-N
MW771.83 g/mol
LogP6.54
Rot. Bonds11

About 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68509524) has the molecular formula C43H39F2N7O5 and a molecular weight of 771.83 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID68509524
Molecular FormulaC43H39F2N7O5
Molecular Weight771.83 g/mol
Exact Mass771.30
IUPAC Name1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C43H39F2N7O5/c1-49-21-23-50(24-22-49)40(53)29-7-5-28(6-8-29)38-37-36(17-20-47-39(37)51(48-38)26-27-3-14-33(56-2)15-4-27)57-35-16-13-32(25-34(35)45)52(31-11-9-30(44)10-12-31)42(55)43(18-19-43)41(46)54/h3-17,20,25H,18-19,21-24,26H2,1-2H3,(H2,46,54)
InChIKeyXNRDCIHJOCABMS-UHFFFAOYSA-N
XLogP6.54
TPSA136.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.83
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68509524) is 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(Cn2nc(-c3ccc(C(=O)N4CCN(C)CC4)cc3)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-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is XNRDCIHJOCABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F2N7O5/c1-49-21-23-50(24-22-49)40(53)29-7-5-28(6-8-29)38-37-36(17-20-47-39(37)51(48-38)26-27-3-14-33(56-2)15-4-27)57-35-16-13-32(25-34(35)45)52(31-11-9-30(44)10-12-31)42(55)43(18-19-43)41(46)54/h3-17,20,25H,18-19,21-24,26H2,1-2H3,(H2,46,54).
What are the key properties of 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]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-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 771.83 g/mol, XLogP of 6.54, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68509524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).