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

C25H27FN6O4 — CID 155067361

IUPAC5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C6COC6)CC5)nc4)no3)c2cc1F
InChIInChI=1S/C25H27FN6O4/c1-33-8-9-35-22-12-21-18(10-19(22)26)25(29-28-21)23-11-20(30-36-23)16-2-3-24(27-13-16)32-6-4-31(5-7-32)17-14-34-15-17/h2-3,10-13,17H,4-9,14-15H2,1H3,(H,28,29)
InChIKeyXRJVCEHEEBOPJZ-UHFFFAOYSA-N
MW494.53 g/mol
LogP2.96
Rot. Bonds8

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

5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole (PubChem CID 155067361) has the molecular formula C25H27FN6O4 and a molecular weight of 494.53 g/mol. Its IUPAC name is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole
PubChem CID155067361
Molecular FormulaC25H27FN6O4
Molecular Weight494.53 g/mol
Exact Mass494.21
IUPAC Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C6COC6)CC5)nc4)no3)c2cc1F
InChIInChI=1S/C25H27FN6O4/c1-33-8-9-35-22-12-21-18(10-19(22)26)25(29-28-21)23-11-20(30-36-23)16-2-3-24(27-13-16)32-6-4-31(5-7-32)17-14-34-15-17/h2-3,10-13,17H,4-9,14-15H2,1H3,(H,28,29)
InChIKeyXRJVCEHEEBOPJZ-UHFFFAOYSA-N
XLogP2.96
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole?
The IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole (CID 155067361) is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole.
What is the SMILES notation for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole?
The canonical SMILES for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C6COC6)CC5)nc4)no3)c2cc1F.
What is the InChIKey of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole?
The InChIKey is XRJVCEHEEBOPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4/c1-33-8-9-35-22-12-21-18(10-19(22)26)25(29-28-21)23-11-20(30-36-23)16-2-3-24(27-13-16)32-6-4-31(5-7-32)17-14-34-15-17/h2-3,10-13,17H,4-9,14-15H2,1H3,(H,28,29).
What are the key properties of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole?
5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole has a molecular weight of 494.53 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]-1,2-oxazole is sourced from PubChem (CID 155067361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).