1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C34H28F2N6O5 — CID 24876019

About 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 24876019) has the molecular formula C34H28F2N6O5 and a molecular weight of 638.63 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 24876019
• Molecular Formula: C34H28F2N6O5
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.21
• IUPAC Name: 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(c1ccc(-c2[nH]nc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c23)cc1)N1CCOCC1
• InChI: InChI=1S/C34H28F2N6O5/c35-22-5-7-23(8-6-22)38-32(44)34(12-13-34)33(45)39-24-9-10-26(25(36)19-24)47-27-11-14-37-30-28(27)29(40-41-30)20-1-3-21(4-2-20)31(43)42-15-17-46-18-16-42/h1-11,14,19H,12-13,15-18H2,(H,38,44)(H,39,45)(H,37,40,41)
• InChIKey: FWFCFNJBTKODLB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 138.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 24876019) is 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-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-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(c1ccc(-c2[nH]nc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c23)cc1)N1CCOCC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is FWFCFNJBTKODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N6O5/c35-22-5-7-23(8-6-22)38-32(44)34(12-13-34)33(45)39-24-9-10-26(25(36)19-24)47-27-11-14-37-30-28(27)29(40-41-30)20-1-3-21(4-2-20)31(43)42-15-17-46-18-16-42/h1-11,14,19H,12-13,15-18H2,(H,38,44)(H,39,45)(H,37,40,41).

What are the key properties of 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 638.63 g/mol, XLogP of 5.53, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[3-[4-(morpholine-4-carbonyl)phenyl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 24876019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).