4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile

C21H12BrF2N3O — CID 67245855

IUPAC4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile
SMILESN#Cc1cc(Br)c2cnn(-c3cc(F)c(OCc4ccccc4)c(F)c3)c2c1
InChIInChI=1S/C21H12BrF2N3O/c22-17-6-14(10-25)7-20-16(17)11-26-27(20)15-8-18(23)21(19(24)9-15)28-12-13-4-2-1-3-5-13/h1-9,11H,12H2
InChIKeyIPQLETYHZDABMH-UHFFFAOYSA-N
MW440.25 g/mol
LogP5.52
Rot. Bonds4

About 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile

4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile (PubChem CID 67245855) has the molecular formula C21H12BrF2N3O and a molecular weight of 440.25 g/mol. Its IUPAC name is 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile.

Molecular Properties

Compound Name4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile
PubChem CID67245855
Molecular FormulaC21H12BrF2N3O
Molecular Weight440.25 g/mol
Exact Mass439.01
IUPAC Name4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile
SMILESN#Cc1cc(Br)c2cnn(-c3cc(F)c(OCc4ccccc4)c(F)c3)c2c1
InChIInChI=1S/C21H12BrF2N3O/c22-17-6-14(10-25)7-20-16(17)11-26-27(20)15-8-18(23)21(19(24)9-15)28-12-13-4-2-1-3-5-13/h1-9,11H,12H2
InChIKeyIPQLETYHZDABMH-UHFFFAOYSA-N
XLogP5.52
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.25
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
The IUPAC name of 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile (CID 67245855) is 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile.
What is the SMILES notation for 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
The canonical SMILES for 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile is N#Cc1cc(Br)c2cnn(-c3cc(F)c(OCc4ccccc4)c(F)c3)c2c1.
What is the InChIKey of 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
The InChIKey is IPQLETYHZDABMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrF2N3O/c22-17-6-14(10-25)7-20-16(17)11-26-27(20)15-8-18(23)21(19(24)9-15)28-12-13-4-2-1-3-5-13/h1-9,11H,12H2.
What are the key properties of 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile?
4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile has a molecular weight of 440.25 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,5-difluoro-4-phenylmethoxyphenyl)indazole-6-carbonitrile is sourced from PubChem (CID 67245855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).