5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole

C25H28FN5O4 — CID 154679450

IUPAC5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(OCCN5CCNCC5)cc4)no3)c2cc1F
InChIInChI=1S/C25H28FN5O4/c1-32-12-13-34-23-16-22-19(14-20(23)26)25(29-28-22)24-15-21(30-35-24)17-2-4-18(5-3-17)33-11-10-31-8-6-27-7-9-31/h2-5,14-16,27H,6-13H2,1H3,(H,28,29)
InChIKeyKDORWMFUAHESAE-UHFFFAOYSA-N
MW481.53 g/mol
LogP3.33
Rot. Bonds10

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

5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole (PubChem CID 154679450) has the molecular formula C25H28FN5O4 and a molecular weight of 481.53 g/mol. Its IUPAC name is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole
PubChem CID154679450
Molecular FormulaC25H28FN5O4
Molecular Weight481.53 g/mol
Exact Mass481.21
IUPAC Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(OCCN5CCNCC5)cc4)no3)c2cc1F
InChIInChI=1S/C25H28FN5O4/c1-32-12-13-34-23-16-22-19(14-20(23)26)25(29-28-22)24-15-21(30-35-24)17-2-4-18(5-3-17)33-11-10-31-8-6-27-7-9-31/h2-5,14-16,27H,6-13H2,1H3,(H,28,29)
InChIKeyKDORWMFUAHESAE-UHFFFAOYSA-N
XLogP3.33
TPSA97.67 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole (CID 154679450) is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(OCCN5CCNCC5)cc4)no3)c2cc1F.
What is the InChIKey of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole?
The InChIKey is KDORWMFUAHESAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O4/c1-32-12-13-34-23-16-22-19(14-20(23)26)25(29-28-22)24-15-21(30-35-24)17-2-4-18(5-3-17)33-11-10-31-8-6-27-7-9-31/h2-5,14-16,27H,6-13H2,1H3,(H,28,29).
What are the key properties of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole?
5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole has a molecular weight of 481.53 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 154679450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).