1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile

C19H17F2N5O3S — CID 163233844

IUPAC1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C#N)CC1
InChIInChI=1S/C19H17F2N5O3S/c1-30(28,29)25-4-2-24(3-5-25)16-7-13-11-23-26(17(13)6-12(16)10-22)14-8-15(20)19(21)18(27)9-14/h6-9,11,27H,2-5H2,1H3
InChIKeyFJHJGKKTIKKDLE-UHFFFAOYSA-N
MW433.44 g/mol
LogP1.96
Rot. Bonds3

About 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile

1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile (PubChem CID 163233844) has the molecular formula C19H17F2N5O3S and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile.

Molecular Properties

Compound Name1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile
PubChem CID163233844
Molecular FormulaC19H17F2N5O3S
Molecular Weight433.44 g/mol
Exact Mass433.10
IUPAC Name1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C#N)CC1
InChIInChI=1S/C19H17F2N5O3S/c1-30(28,29)25-4-2-24(3-5-25)16-7-13-11-23-26(17(13)6-12(16)10-22)14-8-15(20)19(21)18(27)9-14/h6-9,11,27H,2-5H2,1H3
InChIKeyFJHJGKKTIKKDLE-UHFFFAOYSA-N
XLogP1.96
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile?
The IUPAC name of 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile (CID 163233844) is 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile.
What is the SMILES notation for 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile?
The canonical SMILES for 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(F)c4)c3cc2C#N)CC1.
What is the InChIKey of 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile?
The InChIKey is FJHJGKKTIKKDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O3S/c1-30(28,29)25-4-2-24(3-5-25)16-7-13-11-23-26(17(13)6-12(16)10-22)14-8-15(20)19(21)18(27)9-14/h6-9,11,27H,2-5H2,1H3.
What are the key properties of 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile?
1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile has a molecular weight of 433.44 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluoro-5-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indazole-6-carbonitrile is sourced from PubChem (CID 163233844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).