3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide

C31H30F2N6O6 — CID 71286798

About 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide

3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide (PubChem CID 71286798) has the molecular formula C31H30F2N6O6 and a molecular weight of 620.61 g/mol. Its IUPAC name is 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
• PubChem CID: 71286798
• Molecular Formula: C31H30F2N6O6
• Molecular Weight: 620.61 g/mol
• Exact Mass: 620.22
• IUPAC Name: 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide
• SMILES: O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)COC4)cc3F)ccnc2[nH]1
• InChI: InChI=1S/C31H30F2N6O6/c32-19-1-3-20(4-2-19)36-29(41)31(17-44-18-31)30(42)37-21-5-6-26(23(33)15-21)45-25-7-8-34-27-22(25)16-24(38-27)28(40)35-9-10-39-11-13-43-14-12-39/h1-8,15-16H,9-14,17-18H2,(H,34,38)(H,35,40)(H,36,41)(H,37,42)
• InChIKey: PDRJFNSVOBAZHI-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 146.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.61
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

The IUPAC name of 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide (CID 71286798) is 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide.

What is the SMILES notation for 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

The canonical SMILES for 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide is O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)COC4)cc3F)ccnc2[nH]1.

What is the InChIKey of 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

The InChIKey is PDRJFNSVOBAZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F2N6O6/c32-19-1-3-20(4-2-19)36-29(41)31(17-44-18-31)30(42)37-21-5-6-26(23(33)15-21)45-25-7-8-34-27-22(25)16-24(38-27)28(40)35-9-10-39-11-13-43-14-12-39/h1-8,15-16H,9-14,17-18H2,(H,34,38)(H,35,40)(H,36,41)(H,37,42).

What are the key properties of 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide?

3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide has a molecular weight of 620.61 g/mol, XLogP of 3.29, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N'-[3-fluoro-4-[[2-(2-morpholin-4-ylethylcarbamoyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-N-(4-fluorophenyl)oxetane-3,3-dicarboxamide is sourced from PubChem (CID 71286798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).