[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone

C28H31FN6O4 — CID 154679464

About [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone (PubChem CID 154679464) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone
• PubChem CID: 154679464
• Molecular Formula: C28H31FN6O4
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone
• SMILES: COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCN(C)CC6)C5)cc4)no3)c2cc1F
• InChI: InChI=1S/C28H31FN6O4/c1-33-7-9-34(10-8-33)20-16-35(17-20)28(36)19-5-3-18(4-6-19)23-14-26(39-32-23)27-21-13-22(29)25(38-12-11-37-2)15-24(21)30-31-27/h3-6,13-15,20H,7-12,16-17H2,1-2H3,(H,30,31)
• InChIKey: MQPBLTDQUXXADD-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 99.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone (CID 154679464) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone.

What is the SMILES notation for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CC(N6CCN(C)CC6)C5)cc4)no3)c2cc1F.

What is the InChIKey of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

The InChIKey is MQPBLTDQUXXADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-33-7-9-34(10-8-33)20-16-35(17-20)28(36)19-5-3-18(4-6-19)23-14-26(39-32-23)27-21-13-22(29)25(38-12-11-37-2)15-24(21)30-31-27/h3-6,13-15,20H,7-12,16-17H2,1-2H3,(H,30,31).

What are the key properties of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone?

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone has a molecular weight of 534.59 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(4-methylpiperazin-1-yl)azetidin-1-yl]methanone is sourced from PubChem (CID 154679464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).