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

C23H25FN6O3 — CID 154679514

IUPAC5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C)CC5)nc4)no3)c2cc1F
InChIInChI=1S/C23H25FN6O3/c1-29-5-7-30(8-6-29)22-4-3-15(14-25-22)18-12-21(33-28-18)23-16-11-17(24)20(32-10-9-31-2)13-19(16)26-27-23/h3-4,11-14H,5-10H2,1-2H3,(H,26,27)
InChIKeyCHDMVGUKAOBCRV-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.20
Rot. Bonds7

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

5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole (PubChem CID 154679514) has the molecular formula C23H25FN6O3 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole
PubChem CID154679514
Molecular FormulaC23H25FN6O3
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C)CC5)nc4)no3)c2cc1F
InChIInChI=1S/C23H25FN6O3/c1-29-5-7-30(8-6-29)22-4-3-15(14-25-22)18-12-21(33-28-18)23-16-11-17(24)20(32-10-9-31-2)13-19(16)26-27-23/h3-4,11-14H,5-10H2,1-2H3,(H,26,27)
InChIKeyCHDMVGUKAOBCRV-UHFFFAOYSA-N
XLogP3.20
TPSA92.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole?
The IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole (CID 154679514) is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-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-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole?
The canonical SMILES for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(N5CCN(C)CC5)nc4)no3)c2cc1F.
What is the InChIKey of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole?
The InChIKey is CHDMVGUKAOBCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3/c1-29-5-7-30(8-6-29)22-4-3-15(14-25-22)18-12-21(33-28-18)23-16-11-17(24)20(32-10-9-31-2)13-19(16)26-27-23/h3-4,11-14H,5-10H2,1-2H3,(H,26,27).
What are the key properties of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole?
5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole has a molecular weight of 452.49 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 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-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,2-oxazole is sourced from PubChem (CID 154679514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).