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

C19H21FN4O3S — CID 163234238

IUPAC2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol
SMILESCc1cc(O)c(F)c(-n2ncc3cc(N4CCN(S(C)(=O)=O)CC4)ccc32)c1
InChIInChI=1S/C19H21FN4O3S/c1-13-9-17(19(20)18(25)10-13)24-16-4-3-15(11-14(16)12-21-24)22-5-7-23(8-6-22)28(2,26)27/h3-4,9-12,25H,5-8H2,1-2H3
InChIKeyRXLZSEGRNYPCGG-UHFFFAOYSA-N
MW404.47 g/mol
LogP2.26
Rot. Bonds3

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

2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol (PubChem CID 163234238) has the molecular formula C19H21FN4O3S and a molecular weight of 404.47 g/mol. Its IUPAC name is 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol.

Molecular Properties

Compound Name2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol
PubChem CID163234238
Molecular FormulaC19H21FN4O3S
Molecular Weight404.47 g/mol
Exact Mass404.13
IUPAC Name2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol
SMILESCc1cc(O)c(F)c(-n2ncc3cc(N4CCN(S(C)(=O)=O)CC4)ccc32)c1
InChIInChI=1S/C19H21FN4O3S/c1-13-9-17(19(20)18(25)10-13)24-16-4-3-15(11-14(16)12-21-24)22-5-7-23(8-6-22)28(2,26)27/h3-4,9-12,25H,5-8H2,1-2H3
InChIKeyRXLZSEGRNYPCGG-UHFFFAOYSA-N
XLogP2.26
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
The IUPAC name of 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol (CID 163234238) is 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol.
What is the SMILES notation for 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
The canonical SMILES for 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol is Cc1cc(O)c(F)c(-n2ncc3cc(N4CCN(S(C)(=O)=O)CC4)ccc32)c1.
What is the InChIKey of 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
The InChIKey is RXLZSEGRNYPCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3S/c1-13-9-17(19(20)18(25)10-13)24-16-4-3-15(11-14(16)12-21-24)22-5-7-23(8-6-22)28(2,26)27/h3-4,9-12,25H,5-8H2,1-2H3.
What are the key properties of 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol?
2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol has a molecular weight of 404.47 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)indazol-1-yl]phenol is sourced from PubChem (CID 163234238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).