2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol

C19H17F5N4O3S — CID 163234015

IUPAC2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cc2F)CC1
InChIInChI=1S/C19H17F5N4O3S/c1-32(30,31)27-4-2-26(3-5-27)16-6-11-10-25-28(15(11)9-14(16)20)12-7-13(19(22,23)24)18(21)17(29)8-12/h6-10,29H,2-5H2,1H3
InChIKeyZOILMNXVWZWNAL-UHFFFAOYSA-N
MW476.43 g/mol
LogP3.11
Rot. Bonds3

About 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol

2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol (PubChem CID 163234015) has the molecular formula C19H17F5N4O3S and a molecular weight of 476.43 g/mol. Its IUPAC name is 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol
PubChem CID163234015
Molecular FormulaC19H17F5N4O3S
Molecular Weight476.43 g/mol
Exact Mass476.09
IUPAC Name2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol
SMILESCS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cc2F)CC1
InChIInChI=1S/C19H17F5N4O3S/c1-32(30,31)27-4-2-26(3-5-27)16-6-11-10-25-28(15(11)9-14(16)20)12-7-13(19(22,23)24)18(21)17(29)8-12/h6-10,29H,2-5H2,1H3
InChIKeyZOILMNXVWZWNAL-UHFFFAOYSA-N
XLogP3.11
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US11787780, Example 70
CID 166916875
N-(2-(1-(4-Fluoro-3-hydroxyphenyl)-1H-indazol-5-yl)phenyl)methanesulfonamide
CID 163233801
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233816
2-Fluoro-5-(5-(2-methyl-4-(methylsulfonyl)piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-3-(trifluoromethyl)phenol
CID 163233830
2,6-Difluoro-3-(3-methyl-5-(7-oxa-4-azaspiro[2.5]octan-4-yl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233838
1-(3,4-Difluoro-5-hydroxyphenyl)-5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazole-6-carbonitrile
CID 163233844
2,6-Difluoro-3-(5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-3-(trifluoromethyl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233848
2-Fluoro-5-(6-fluoro-3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl)-1H-indazol-1-yl)phenol
CID 163233853
5-(6-Chloro-5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)-2,3-difluorophenol
CID 163233870
2,3-Difluoro-5-(5-(4-methoxypiperidin-1-yl)-1H-indazol-1-yl)phenol
CID 163233879
2-Fluoro-5-(5-(8-(methylsulfonyl)-5,8-diazaspiro[3.5]nonan-5-yl)-1H-indazol-1-yl)-3-(trifluoromethyl)phenol
CID 163233881
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-3-(trifluoromethyl)phenol
CID 163233885

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol (CID 163234015) is 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol is CS(=O)(=O)N1CCN(c2cc3cnn(-c4cc(O)c(F)c(C(F)(F)F)c4)c3cc2F)CC1.
What is the InChIKey of 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
The InChIKey is ZOILMNXVWZWNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N4O3S/c1-32(30,31)27-4-2-26(3-5-27)16-6-11-10-25-28(15(11)9-14(16)20)12-7-13(19(22,23)24)18(21)17(29)8-12/h6-10,29H,2-5H2,1H3.
What are the key properties of 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol?
2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol has a molecular weight of 476.43 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[6-fluoro-5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 163234015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).