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

C26H29FN4O3 — CID 154679521

IUPAC3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C5CCNCC5(C)C)cc4)no3)c2cc1F
InChIInChI=1S/C26H29FN4O3/c1-26(2)15-28-9-8-19(26)16-4-6-17(7-5-16)21-13-24(34-31-21)25-18-12-20(27)23(33-11-10-32-3)14-22(18)29-30-25/h4-7,12-14,19,28H,8-11,15H2,1-3H3,(H,29,30)
InChIKeyKPBFCIHLADNSAQ-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.15
Rot. Bonds7

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

3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole (PubChem CID 154679521) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole.

Molecular Properties

Compound Name3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
PubChem CID154679521
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C5CCNCC5(C)C)cc4)no3)c2cc1F
InChIInChI=1S/C26H29FN4O3/c1-26(2)15-28-9-8-19(26)16-4-6-17(7-5-16)21-13-24(34-31-21)25-18-12-20(27)23(33-11-10-32-3)14-22(18)29-30-25/h4-7,12-14,19,28H,8-11,15H2,1-3H3,(H,29,30)
InChIKeyKPBFCIHLADNSAQ-UHFFFAOYSA-N
XLogP5.15
TPSA85.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The IUPAC name of 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole (CID 154679521) is 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole.
What is the SMILES notation for 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The canonical SMILES for 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C5CCNCC5(C)C)cc4)no3)c2cc1F.
What is the InChIKey of 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
The InChIKey is KPBFCIHLADNSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-26(2)15-28-9-8-19(26)16-4-6-17(7-5-16)21-13-24(34-31-21)25-18-12-20(27)23(33-11-10-32-3)14-22(18)29-30-25/h4-7,12-14,19,28H,8-11,15H2,1-3H3,(H,29,30).
What are the key properties of 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole?
3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole has a molecular weight of 464.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,3-dimethylpiperidin-4-yl)phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole is sourced from PubChem (CID 154679521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).