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

C20H20F4N4O3S — CID 171048612

IUPAC2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(O)c(F)c(C(F)(F)F)c2)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C20H20F4N4O3S/c1-26-16-11-13(27-5-7-28(8-6-27)32(2,30)31)3-4-14(16)19(25-26)12-9-15(20(22,23)24)18(21)17(29)10-12/h3-4,9-11,29H,5-8H2,1-2H3
InChIKeyFYBWFNNZBUUJCR-UHFFFAOYSA-N
MW472.46 g/mol
LogP3.19
Rot. Bonds3

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

2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol (PubChem CID 171048612) has the molecular formula C20H20F4N4O3S and a molecular weight of 472.46 g/mol. Its IUPAC name is 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol
PubChem CID171048612
Molecular FormulaC20H20F4N4O3S
Molecular Weight472.46 g/mol
Exact Mass472.12
IUPAC Name2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol
SMILESCn1nc(-c2cc(O)c(F)c(C(F)(F)F)c2)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc21
InChIInChI=1S/C20H20F4N4O3S/c1-26-16-11-13(27-5-7-28(8-6-27)32(2,30)31)3-4-14(16)19(25-26)12-9-15(20(22,23)24)18(21)17(29)10-12/h3-4,9-11,29H,5-8H2,1-2H3
InChIKeyFYBWFNNZBUUJCR-UHFFFAOYSA-N
XLogP3.19
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[3-cyclopropyl-5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]-2-fluoro-3-(trifluoromethyl)phenol
CID 163234247
2-fluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[4,3-d]pyrimidin-1-yl]-3-(trifluoromethyl)phenol
CID 163233885
2,3-difluoro-5-[5-(4-methylsulfonylpiperazin-1-yl)-6-(trifluoromethyl)indazol-1-yl]phenol
CID 163234114
1-(4-fluoro-3-hydroxyphenyl)-5-(4-methylsulfonylpiperazin-1-yl)indole-2-carboxylic acid
CID 170685667
6-(4-methylsulfonylpiperazin-1-yl)naphthalen-2-ol
CID 67206897
3-[6-[(2R)-2-(cyclobutylmethyl)-4-methylsulfonylpiperazin-1-yl]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]-2,6-difluoro-5-(trifluoromethyl)phenol
CID 167518615
3-(2-hydroxyethyl)-7-(4-methylsulfonylpiperazin-1-yl)quinazolin-4-one
CID 126898605
3-(4-methylsulfonylpiperazin-1-yl)phenol
CID 640050
3-[5-(4-methylsulfonylpiperazin-1-yl)-1,3-benzoxazol-2-yl]-5-(trifluoromethyl)phenol
CID 163235013
2,6-difluoro-3-[1-methyl-6-[2-(2-methylpropyl)-4-methylsulfonylpiperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-5-(trifluoromethyl)phenol
CID 167518556
1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
CID 104612778
5-(6-bromo-1H-indazol-3-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163234813

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol?
The IUPAC name of 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol (CID 171048612) is 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol.
What is the SMILES notation for 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol?
The canonical SMILES for 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol is Cn1nc(-c2cc(O)c(F)c(C(F)(F)F)c2)c2ccc(N3CCN(S(C)(=O)=O)CC3)cc21.
What is the InChIKey of 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol?
The InChIKey is FYBWFNNZBUUJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4N4O3S/c1-26-16-11-13(27-5-7-28(8-6-27)32(2,30)31)3-4-14(16)19(25-26)12-9-15(20(22,23)24)18(21)17(29)10-12/h3-4,9-11,29H,5-8H2,1-2H3.
What are the key properties of 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol?
2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol has a molecular weight of 472.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-methyl-6-(4-methylsulfonylpiperazin-1-yl)indazol-3-yl]-3-(trifluoromethyl)phenol is sourced from PubChem (CID 171048612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).