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

C32H28F2N6O5 — CID 24875559

IUPAC1-N'-[3-fluoro-4-[[3-[5-(morpholin-4-ylmethyl)furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4n[nH]c(-c5ccc(CN6CCOCC6)o5)c34)c(F)c2)CC1
InChIInChI=1S/C32H28F2N6O5/c33-19-1-3-20(4-2-19)36-30(41)32(10-11-32)31(42)37-21-5-7-24(23(34)17-21)45-25-9-12-35-29-27(25)28(38-39-29)26-8-6-22(44-26)18-40-13-15-43-16-14-40/h1-9,12,17H,10-11,13-16,18H2,(H,36,41)(H,37,42)(H,35,38,39)
InChIKeyHHSRQIFNVMKCGY-UHFFFAOYSA-N
MW614.61 g/mol
LogP5.48
Rot. Bonds9

About 1-N'-[3-fluoro-4-[[3-[5-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 24875559) has the molecular formula C32H28F2N6O5 and a molecular weight of 614.61 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[3-[5-(morpholin-4-ylmethyl)furan-2-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-(morpholin-4-ylmethyl)furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID24875559
Molecular FormulaC32H28F2N6O5
Molecular Weight614.61 g/mol
Exact Mass614.21
IUPAC Name1-N'-[3-fluoro-4-[[3-[5-(morpholin-4-ylmethyl)furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4n[nH]c(-c5ccc(CN6CCOCC6)o5)c34)c(F)c2)CC1
InChIInChI=1S/C32H28F2N6O5/c33-19-1-3-20(4-2-19)36-30(41)32(10-11-32)31(42)37-21-5-7-24(23(34)17-21)45-25-9-12-35-29-27(25)28(38-39-29)26-8-6-22(44-26)18-40-13-15-43-16-14-40/h1-9,12,17H,10-11,13-16,18H2,(H,36,41)(H,37,42)(H,35,38,39)
InChIKeyHHSRQIFNVMKCGY-UHFFFAOYSA-N
XLogP5.48
TPSA134.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.61
LogP ≤ 55.48
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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 24875559) is 1-N'-[3-fluoro-4-[[3-[5-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4n[nH]c(-c5ccc(CN6CCOCC6)o5)c34)c(F)c2)CC1.
What is the InChIKey of 1-N'-[3-fluoro-4-[[3-[5-(morpholin-4-ylmethyl)furan-2-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is HHSRQIFNVMKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F2N6O5/c33-19-1-3-20(4-2-19)36-30(41)32(10-11-32)31(42)37-21-5-7-24(23(34)17-21)45-25-9-12-35-29-27(25)28(38-39-29)26-8-6-22(44-26)18-40-13-15-43-16-14-40/h1-9,12,17H,10-11,13-16,18H2,(H,36,41)(H,37,42)(H,35,38,39).
What are the key properties of 1-N'-[3-fluoro-4-[[3-[5-(morpholin-4-ylmethyl)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-(morpholin-4-ylmethyl)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 614.61 g/mol, XLogP of 5.48, 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-(morpholin-4-ylmethyl)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 24875559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).