3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide

C33H23F2N3O3 — CID 129041464

About 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide

3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide (PubChem CID 129041464) has the molecular formula C33H23F2N3O3 and a molecular weight of 547.56 g/mol. Its IUPAC name is 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide.

Molecular Properties

• Compound Name: 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide
• PubChem CID: 129041464
• Molecular Formula: C33H23F2N3O3
• Molecular Weight: 547.56 g/mol
• Exact Mass: 547.17
• IUPAC Name: 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide
• SMILES: Cc1ccc(C(=O)NC2(c3ccc4[nH]ccc4n3)CC2)cc1-c1ccc2oc(-c3ccc(F)cc3)c(C=O)c2c1F
• InChI: InChI=1S/C33H23F2N3O3/c1-18-2-3-20(32(40)38-33(13-14-33)28-11-9-25-26(37-28)12-15-36-25)16-23(18)22-8-10-27-29(30(22)35)24(17-39)31(41-27)19-4-6-21(34)7-5-19/h2-12,15-17,36H,13-14H2,1H3,(H,38,40)
• InChIKey: KEFLXNNIRPQCSC-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 87.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.56
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide?

The IUPAC name of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide (CID 129041464) is 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide.

What is the SMILES notation for 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide?

The canonical SMILES for 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide is Cc1ccc(C(=O)NC2(c3ccc4[nH]ccc4n3)CC2)cc1-c1ccc2oc(-c3ccc(F)cc3)c(C=O)c2c1F.

What is the InChIKey of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide?

The InChIKey is KEFLXNNIRPQCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F2N3O3/c1-18-2-3-20(32(40)38-33(13-14-33)28-11-9-25-26(37-28)12-15-36-25)16-23(18)22-8-10-27-29(30(22)35)24(17-39)31(41-27)19-4-6-21(34)7-5-19/h2-12,15-17,36H,13-14H2,1H3,(H,38,40).

What are the key properties of 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide?

3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide has a molecular weight of 547.56 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-2-(4-fluorophenyl)-3-formyl-1-benzofuran-5-yl]-4-methyl-N-[1-(1H-pyrrolo[3,2-b]pyridin-5-yl)cyclopropyl]benzamide is sourced from PubChem (CID 129041464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).