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

C27H30FN5O6 — CID 154679486

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

[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (PubChem CID 154679486) has the molecular formula C27H30FN5O6 and a molecular weight of 539.56 g/mol. Its IUPAC name is [4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
• PubChem CID: 154679486
• Molecular Formula: C27H30FN5O6
• Molecular Weight: 539.56 g/mol
• Exact Mass: 539.22
• IUPAC Name: [4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone
• SMILES: COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C(CO)CO)CC5)cc4)no3)c2cc1F
• InChI: InChI=1S/C27H30FN5O6/c1-37-10-11-38-24-14-23-20(12-21(24)28)26(30-29-23)25-13-22(31-39-25)17-2-4-18(5-3-17)27(36)33-8-6-32(7-9-33)19(15-34)16-35/h2-5,12-14,19,34-35H,6-11,15-16H2,1H3,(H,29,30)
• InChIKey: CJRHVJMTOOUVRC-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 137.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.56
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone (CID 154679486) is [4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone.

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

The canonical SMILES for [4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C(=O)N5CCN(C(CO)CO)CC5)cc4)no3)c2cc1F.

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

The InChIKey is CJRHVJMTOOUVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O6/c1-37-10-11-38-24-14-23-20(12-21(24)28)26(30-29-23)25-13-22(31-39-25)17-2-4-18(5-3-17)27(36)33-8-6-32(7-9-33)19(15-34)16-35/h2-5,12-14,19,34-35H,6-11,15-16H2,1H3,(H,29,30).

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

[4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone has a molecular weight of 539.56 g/mol, XLogP of 2.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-dihydroxypropan-2-yl)piperazin-1-yl]-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]methanone is sourced from PubChem (CID 154679486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).