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

C32H26FN5O5 — CID 70931630

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

1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (PubChem CID 70931630) has the molecular formula C32H26FN5O5 and a molecular weight of 579.59 g/mol. Its IUPAC name is 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)carbamoyl]-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)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• PubChem CID: 70931630
• Molecular Formula: C32H26FN5O5
• Molecular Weight: 579.59 g/mol
• Exact Mass: 579.19
• IUPAC Name: 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
• SMILES: COc1ccccc1NC(=O)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1
• InChI: InChI=1S/C32H26FN5O5/c1-42-27-5-3-2-4-24(27)38-29(39)25-18-23-26(14-17-34-28(23)37-25)43-22-12-10-21(11-13-22)36-31(41)32(15-16-32)30(40)35-20-8-6-19(33)7-9-20/h2-14,17-18H,15-16H2,1H3,(H,34,37)(H,35,40)(H,36,41)(H,38,39)
• InChIKey: PETQTNNDVPGLTF-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 134.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.59
LogP ≤ 5	6.11
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)carbamoyl]-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)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide (CID 70931630) is 1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)carbamoyl]-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)carbamoyl]-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)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is COc1ccccc1NC(=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)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide?

The InChIKey is PETQTNNDVPGLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN5O5/c1-42-27-5-3-2-4-24(27)38-29(39)25-18-23-26(14-17-34-28(23)37-25)43-22-12-10-21(11-13-22)36-31(41)32(15-16-32)30(40)35-20-8-6-19(33)7-9-20/h2-14,17-18H,15-16H2,1H3,(H,34,37)(H,35,40)(H,36,41)(H,38,39).

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

1-N'-(4-fluorophenyl)-1-N-[4-[[2-[(2-methoxyphenyl)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide has a molecular weight of 579.59 g/mol, XLogP of 6.11, 9 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)carbamoyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 70931630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).