2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol

C20H21F2N3O3S — CID 163235062

IUPAC2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol
SMILESCc1cc(-c2n[nH]c3cc(C4CCN(S(C)(=O)=O)CC4)ccc23)c(F)c(O)c1F
InChIInChI=1S/C20H21F2N3O3S/c1-11-9-15(18(22)20(26)17(11)21)19-14-4-3-13(10-16(14)23-24-19)12-5-7-25(8-6-12)29(2,27)28/h3-4,9-10,12,26H,5-8H2,1-2H3,(H,23,24)
InChIKeyGZFQOOQQIOAPJL-UHFFFAOYSA-N
MW421.47 g/mol
LogP3.66
Rot. Bonds3

About 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol

2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol (PubChem CID 163235062) has the molecular formula C20H21F2N3O3S and a molecular weight of 421.47 g/mol. Its IUPAC name is 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol.

Molecular Properties

Compound Name2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol
PubChem CID163235062
Molecular FormulaC20H21F2N3O3S
Molecular Weight421.47 g/mol
Exact Mass421.13
IUPAC Name2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol
SMILESCc1cc(-c2n[nH]c3cc(C4CCN(S(C)(=O)=O)CC4)ccc23)c(F)c(O)c1F
InChIInChI=1S/C20H21F2N3O3S/c1-11-9-15(18(22)20(26)17(11)21)19-14-4-3-13(10-16(14)23-24-19)12-5-7-25(8-6-12)29(2,27)28/h3-4,9-10,12,26H,5-8H2,1-2H3,(H,23,24)
InChIKeyGZFQOOQQIOAPJL-UHFFFAOYSA-N
XLogP3.66
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol?
The IUPAC name of 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol (CID 163235062) is 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol.
What is the SMILES notation for 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol?
The canonical SMILES for 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol is Cc1cc(-c2n[nH]c3cc(C4CCN(S(C)(=O)=O)CC4)ccc23)c(F)c(O)c1F.
What is the InChIKey of 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol?
The InChIKey is GZFQOOQQIOAPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3S/c1-11-9-15(18(22)20(26)17(11)21)19-14-4-3-13(10-16(14)23-24-19)12-5-7-25(8-6-12)29(2,27)28/h3-4,9-10,12,26H,5-8H2,1-2H3,(H,23,24).
What are the key properties of 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol?
2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol has a molecular weight of 421.47 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3-methyl-5-[6-(1-methylsulfonylpiperidin-4-yl)-1H-indazol-3-yl]phenol is sourced from PubChem (CID 163235062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).