4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile

C20H18F2N4O3S — CID 163233971

IUPAC4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCC(C#N)(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CC1
InChIInChI=1S/C20H18F2N4O3S/c1-30(28,29)25-6-4-20(12-23,5-7-25)14-2-3-17-13(8-14)11-24-26(17)15-9-16(21)19(22)18(27)10-15/h2-3,8-11,27H,4-7H2,1H3
InChIKeySIGUZGTYCDCOJC-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.83
Rot. Bonds3

About 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile

4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile (PubChem CID 163233971) has the molecular formula C20H18F2N4O3S and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile
PubChem CID163233971
Molecular FormulaC20H18F2N4O3S
Molecular Weight432.45 g/mol
Exact Mass432.11
IUPAC Name4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCC(C#N)(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CC1
InChIInChI=1S/C20H18F2N4O3S/c1-30(28,29)25-6-4-20(12-23,5-7-25)14-2-3-17-13(8-14)11-24-26(17)15-9-16(21)19(22)18(27)10-15/h2-3,8-11,27H,4-7H2,1H3
InChIKeySIGUZGTYCDCOJC-UHFFFAOYSA-N
XLogP2.83
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile?
The IUPAC name of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile (CID 163233971) is 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile.
What is the SMILES notation for 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile?
The canonical SMILES for 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile is CS(=O)(=O)N1CCC(C#N)(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)CC1.
What is the InChIKey of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile?
The InChIKey is SIGUZGTYCDCOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O3S/c1-30(28,29)25-6-4-20(12-23,5-7-25)14-2-3-17-13(8-14)11-24-26(17)15-9-16(21)19(22)18(27)10-15/h2-3,8-11,27H,4-7H2,1H3.
What are the key properties of 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile?
4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile has a molecular weight of 432.45 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-1-methylsulfonylpiperidine-4-carbonitrile is sourced from PubChem (CID 163233971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).