1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

C33H28FN5O5 — CID 70931620

About 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide

1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 70931620) has the molecular formula C33H28FN5O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 70931620
• Molecular Formula: C33H28FN5O5
• Molecular Weight: 593.62 g/mol
• Exact Mass: 593.21
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1ccccc1CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1
• InChI: InChI=1S/C33H28FN5O5/c1-43-27-5-3-2-4-20(27)19-36-30(40)26-18-25-28(14-17-35-29(25)39-26)44-24-12-10-23(11-13-24)38-32(42)33(15-16-33)31(41)37-22-8-6-21(34)7-9-22/h2-14,17-18H,15-16,19H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
• InChIKey: MSDYHQOYZOJNDU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 134.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.62
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 70931620) is 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide.

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

The canonical SMILES for 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is COc1ccccc1CNC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1.

What is the InChIKey of 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is MSDYHQOYZOJNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN5O5/c1-43-27-5-3-2-4-20(27)19-36-30(40)26-18-25-28(14-17-35-29(25)39-26)44-24-12-10-23(11-13-24)38-32(42)33(15-16-33)31(41)37-22-8-6-21(34)7-9-22/h2-14,17-18H,15-16,19H2,1H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42).

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

1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 593.62 g/mol, XLogP of 5.79, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)methylcarbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 70931620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).