4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile

C20H17BrFN3O2 — CID 177195557

IUPAC4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile
SMILESCc1ccc2c(cnn2C2CCCCO2)c1Oc1cc(Br)cc(F)c1C#N
InChIInChI=1S/C20H17BrFN3O2/c1-12-5-6-17-15(11-24-25(17)19-4-2-3-7-26-19)20(12)27-18-9-13(21)8-16(22)14(18)10-23/h5-6,8-9,11,19H,2-4,7H2,1H3
InChIKeyBOSYTQKJOQWYQI-UHFFFAOYSA-N
MW430.28 g/mol
LogP5.61
Rot. Bonds3

About 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile

4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile (PubChem CID 177195557) has the molecular formula C20H17BrFN3O2 and a molecular weight of 430.28 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile
PubChem CID177195557
Molecular FormulaC20H17BrFN3O2
Molecular Weight430.28 g/mol
Exact Mass429.05
IUPAC Name4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile
SMILESCc1ccc2c(cnn2C2CCCCO2)c1Oc1cc(Br)cc(F)c1C#N
InChIInChI=1S/C20H17BrFN3O2/c1-12-5-6-17-15(11-24-25(17)19-4-2-3-7-26-19)20(12)27-18-9-13(21)8-16(22)14(18)10-23/h5-6,8-9,11,19H,2-4,7H2,1H3
InChIKeyBOSYTQKJOQWYQI-UHFFFAOYSA-N
XLogP5.61
TPSA60.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.28
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile?
The IUPAC name of 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile (CID 177195557) is 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile?
The canonical SMILES for 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile is Cc1ccc2c(cnn2C2CCCCO2)c1Oc1cc(Br)cc(F)c1C#N.
What is the InChIKey of 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile?
The InChIKey is BOSYTQKJOQWYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrFN3O2/c1-12-5-6-17-15(11-24-25(17)19-4-2-3-7-26-19)20(12)27-18-9-13(21)8-16(22)14(18)10-23/h5-6,8-9,11,19H,2-4,7H2,1H3.
What are the key properties of 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile?
4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile has a molecular weight of 430.28 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxybenzonitrile is sourced from PubChem (CID 177195557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).