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

C26H28FN5O4 — CID 154679438

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

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 154679438) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 154679438
• Molecular Formula: C26H28FN5O4
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.21
• IUPAC Name: [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
• SMILES: CNCC1CCCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(OCCOC)c(F)cc34)on2)cc1
• InChI: InChI=1S/C26H28FN5O4/c1-28-15-18-4-3-9-32(18)26(33)17-7-5-16(6-8-17)21-13-24(36-31-21)25-19-12-20(27)23(35-11-10-34-2)14-22(19)29-30-25/h5-8,12-14,18,28H,3-4,9-11,15H2,1-2H3,(H,29,30)
• InChIKey: JVUGMXLIYMELOZ-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 105.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 154679438) is [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-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]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(OCCOC)c(F)cc34)on2)cc1.

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

The InChIKey is JVUGMXLIYMELOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-28-15-18-4-3-9-32(18)26(33)17-7-5-16(6-8-17)21-13-24(36-31-21)25-19-12-20(27)23(35-11-10-34-2)14-22(19)29-30-25/h5-8,12-14,18,28H,3-4,9-11,15H2,1-2H3,(H,29,30).

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

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 493.54 g/mol, XLogP of 3.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 154679438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).