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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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).