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

C27H31FN4O3 — CID 154679469

IUPAC5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C5CCN(C)CC5(C)C)cc4)no3)c2cc1F
InChIInChI=1S/C27H31FN4O3/c1-27(2)16-32(3)10-9-20(27)17-5-7-18(8-6-17)22-14-25(35-31-22)26-19-13-21(28)24(34-12-11-33-4)15-23(19)29-30-26/h5-8,13-15,20H,9-12,16H2,1-4H3,(H,29,30)
InChIKeyIECGQANSTZXIFW-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.49
Rot. Bonds7

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

5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole (PubChem CID 154679469) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole
PubChem CID154679469
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole
SMILESCOCCOc1cc2[nH]nc(-c3cc(-c4ccc(C5CCN(C)CC5(C)C)cc4)no3)c2cc1F
InChIInChI=1S/C27H31FN4O3/c1-27(2)16-32(3)10-9-20(27)17-5-7-18(8-6-17)22-14-25(35-31-22)26-19-13-21(28)24(34-12-11-33-4)15-23(19)29-30-26/h5-8,13-15,20H,9-12,16H2,1-4H3,(H,29,30)
InChIKeyIECGQANSTZXIFW-UHFFFAOYSA-N
XLogP5.49
TPSA76.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)azetidin-1-yl]methanone
CID 154679430
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 154679435
3-[4-[(3aR,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
CID 154679437
[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
[4-[5-(5-fluoro-6-methoxy-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 154679439
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-methoxyazetidin-1-yl)methanone
CID 154679440
4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]morpholin-3-one
CID 154679442
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 154679443
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(2R)-2-methylmorpholin-4-yl]methanone
CID 154679445
4-[5-[5-fluoro-6-(2-hydroxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoic acid
CID 154679448
[2-fluoro-4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(1,3-oxazinan-3-yl)methanone
CID 154679449
5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(2-piperazin-1-ylethoxy)phenyl]-1,2-oxazole
CID 154679450

Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole?
The IUPAC name of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole (CID 154679469) is 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole?
The canonical SMILES for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole is COCCOc1cc2[nH]nc(-c3cc(-c4ccc(C5CCN(C)CC5(C)C)cc4)no3)c2cc1F.
What is the InChIKey of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole?
The InChIKey is IECGQANSTZXIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-27(2)16-32(3)10-9-20(27)17-5-7-18(8-6-17)22-14-25(35-31-22)26-19-13-21(28)24(34-12-11-33-4)15-23(19)29-30-26/h5-8,13-15,20H,9-12,16H2,1-4H3,(H,29,30).
What are the key properties of 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole?
5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole has a molecular weight of 478.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-3-[4-(1,3,3-trimethylpiperidin-4-yl)phenyl]-1,2-oxazole is sourced from PubChem (CID 154679469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).