4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile

C21H13BrFN3O — CID 91249770

IUPAC4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile
SMILES[2H]c1cc(-n2nc([2H])c3c(Br)c([2H])c(C#N)c([2H])c32)c([2H])c(F)c1OCc1ccccc1
InChIInChI=1S/C21H13BrFN3O/c22-18-8-15(11-24)9-20-17(18)12-25-26(20)16-6-7-21(19(23)10-16)27-13-14-4-2-1-3-5-14/h1-10,12H,13H2/i7D,8D,9D,10D,12D
InChIKeyBQHNYASHZNJXNZ-NQRALGTCSA-N
MW427.29 g/mol
LogP5.38
Rot. Bonds4

About 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile

4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile (PubChem CID 91249770) has the molecular formula C21H13BrFN3O and a molecular weight of 427.29 g/mol. Its IUPAC name is 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile.

Molecular Properties

Compound Name4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile
PubChem CID91249770
Molecular FormulaC21H13BrFN3O
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Name4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile
SMILES[2H]c1cc(-n2nc([2H])c3c(Br)c([2H])c(C#N)c([2H])c32)c([2H])c(F)c1OCc1ccccc1
InChIInChI=1S/C21H13BrFN3O/c22-18-8-15(11-24)9-20-17(18)12-25-26(20)16-6-7-21(19(23)10-16)27-13-14-4-2-1-3-5-14/h1-10,12H,13H2/i7D,8D,9D,10D,12D
InChIKeyBQHNYASHZNJXNZ-NQRALGTCSA-N
XLogP5.38
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
The IUPAC name of 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile (CID 91249770) is 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile.
What is the SMILES notation for 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
The canonical SMILES for 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile is [2H]c1cc(-n2nc([2H])c3c(Br)c([2H])c(C#N)c([2H])c32)c([2H])c(F)c1OCc1ccccc1.
What is the InChIKey of 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
The InChIKey is BQHNYASHZNJXNZ-NQRALGTCSA-N. The full InChI is InChI=1S/C21H13BrFN3O/c22-18-8-15(11-24)9-20-17(18)12-25-26(20)16-6-7-21(19(23)10-16)27-13-14-4-2-1-3-5-14/h1-10,12H,13H2/i7D,8D,9D,10D,12D.
What are the key properties of 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile has a molecular weight of 427.29 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3,5,7-trideuterio-1-(2,5-dideuterio-3-fluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile is sourced from PubChem (CID 91249770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).