1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C41H34F2N6O5 — CID 68515457

IUPAC1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)NC4CC4)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C41H34F2N6O5/c1-53-31-15-2-24(3-16-31)23-48-37-35(36(47-48)25-4-6-26(7-5-25)38(50)46-28-10-11-28)34(18-21-45-37)54-33-17-14-30(22-32(33)43)49(29-12-8-27(42)9-13-29)40(52)41(19-20-41)39(44)51/h2-9,12-18,21-22,28H,10-11,19-20,23H2,1H3,(H2,44,51)(H,46,50)
InChIKeyRMQGDIJNRYREJW-UHFFFAOYSA-N
MW728.76 g/mol
LogP7.05
Rot. Bonds12

About 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 68515457) has the molecular formula C41H34F2N6O5 and a molecular weight of 728.76 g/mol. Its IUPAC name is 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID68515457
Molecular FormulaC41H34F2N6O5
Molecular Weight728.76 g/mol
Exact Mass728.26
IUPAC Name1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Cn2nc(-c3ccc(C(=O)NC4CC4)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1
InChIInChI=1S/C41H34F2N6O5/c1-53-31-15-2-24(3-16-31)23-48-37-35(36(47-48)25-4-6-26(7-5-25)38(50)46-28-10-11-28)34(18-21-45-37)54-33-17-14-30(22-32(33)43)49(29-12-8-27(42)9-13-29)40(52)41(19-20-41)39(44)51/h2-9,12-18,21-22,28H,10-11,19-20,23H2,1H3,(H2,44,51)(H,46,50)
InChIKeyRMQGDIJNRYREJW-UHFFFAOYSA-N
XLogP7.05
TPSA141.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-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'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 68515457) is 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(Cn2nc(-c3ccc(C(=O)NC4CC4)cc3)c3c(Oc4ccc(N(C(=O)C5(C(N)=O)CC5)c5ccc(F)cc5)cc4F)ccnc32)cc1.
What is the InChIKey of 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is RMQGDIJNRYREJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34F2N6O5/c1-53-31-15-2-24(3-16-31)23-48-37-35(36(47-48)25-4-6-26(7-5-25)38(50)46-28-10-11-28)34(18-21-45-37)54-33-17-14-30(22-32(33)43)49(29-12-8-27(42)9-13-29)40(52)41(19-20-41)39(44)51/h2-9,12-18,21-22,28H,10-11,19-20,23H2,1H3,(H2,44,51)(H,46,50).
What are the key properties of 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 728.76 g/mol, XLogP of 7.05, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[3-[4-(cyclopropylcarbamoyl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68515457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).