2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine

C32H35FN4O4 — CID 144811218

About 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine

2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine (PubChem CID 144811218) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine.

Molecular Properties

• Compound Name: 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine
• PubChem CID: 144811218
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine
• SMILES: COc1cc(CCCN2CCC2)cc(F)c1OC.NC(=O)C(=O)c1ccc(-c2ccc3cnn(C4CC4)c3c2)cc1
• InChI: InChI=1S/C18H15N3O2.C14H20FNO2/c19-18(23)17(22)12-3-1-11(2-4-12)13-5-6-14-10-20-21(15-7-8-15)16(14)9-13;1-17-13-10-11(9-12(15)14(13)18-2)5-3-6-16-7-4-8-16/h1-6,9-10,15H,7-8H2,(H2,19,23);9-10H,3-8H2,1-2H3
• InChIKey: KJXQTXIUGMTKAG-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine?

The IUPAC name of 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine (CID 144811218) is 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine.

What is the SMILES notation for 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine?

The canonical SMILES for 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine is COc1cc(CCCN2CCC2)cc(F)c1OC.NC(=O)C(=O)c1ccc(-c2ccc3cnn(C4CC4)c3c2)cc1.

What is the InChIKey of 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine?

The InChIKey is KJXQTXIUGMTKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O2.C14H20FNO2/c19-18(23)17(22)12-3-1-11(2-4-12)13-5-6-14-10-20-21(15-7-8-15)16(14)9-13;1-17-13-10-11(9-12(15)14(13)18-2)5-3-6-16-7-4-8-16/h1-6,9-10,15H,7-8H2,(H2,19,23);9-10H,3-8H2,1-2H3.

What are the key properties of 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine?

2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine has a molecular weight of 558.65 g/mol, XLogP of 5.19, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-cyclopropylindazol-6-yl)phenyl]-2-oxoacetamide;1-[3-(3-fluoro-4,5-dimethoxyphenyl)propyl]azetidine is sourced from PubChem (CID 144811218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).