4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol

C20H19F2N3O3S — CID 174217178

IUPAC4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol
SMILESCc1c(F)cc(F)c(O)c1-c1n[nH]c2cc(C3=CCN(S(C)(=O)=O)CC3)ccc12
InChIInChI=1S/C20H19F2N3O3S/c1-11-15(21)10-16(22)20(26)18(11)19-14-4-3-13(9-17(14)23-24-19)12-5-7-25(8-6-12)29(2,27)28/h3-5,9-10,26H,6-8H2,1-2H3,(H,23,24)
InChIKeyKWJFUCLWBAUSLG-UHFFFAOYSA-N
MW419.45 g/mol
LogP3.57
Rot. Bonds3

About 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol

4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol (PubChem CID 174217178) has the molecular formula C20H19F2N3O3S and a molecular weight of 419.45 g/mol. Its IUPAC name is 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol.

Molecular Properties

Compound Name4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol
PubChem CID174217178
Molecular FormulaC20H19F2N3O3S
Molecular Weight419.45 g/mol
Exact Mass419.11
IUPAC Name4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol
SMILESCc1c(F)cc(F)c(O)c1-c1n[nH]c2cc(C3=CCN(S(C)(=O)=O)CC3)ccc12
InChIInChI=1S/C20H19F2N3O3S/c1-11-15(21)10-16(22)20(26)18(11)19-14-4-3-13(9-17(14)23-24-19)12-5-7-25(8-6-12)29(2,27)28/h3-5,9-10,26H,6-8H2,1-2H3,(H,23,24)
InChIKeyKWJFUCLWBAUSLG-UHFFFAOYSA-N
XLogP3.57
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylsulfamoylamino)-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazole
CID 136901416
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]ethanesulfonamide
CID 155540484
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]propane-2-sulfonamide
CID 155541077
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]cyclopentanesulfonamide
CID 155542401
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-1,1,1-trifluoromethanesulfonamide
CID 155542961
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-piperidin-1-ylethanesulfonamide
CID 155545338
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-(4-methylpiperazin-1-yl)ethanesulfonamide
CID 155547921
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]methanesulfonamide
CID 155549690
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-methoxyethanesulfonamide
CID 155550308
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-2-hydroxyethanesulfonamide
CID 155552333
N-[6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-1H-indazol-4-yl]-N-methylmethanesulfonamide
CID 155552853
N-[6-(2-ethyl-4-hydroxyphenyl)-1H-indazol-4-yl]ethanesulfonamide
CID 155554939

Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol?
The IUPAC name of 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol (CID 174217178) is 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol.
What is the SMILES notation for 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol?
The canonical SMILES for 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol is Cc1c(F)cc(F)c(O)c1-c1n[nH]c2cc(C3=CCN(S(C)(=O)=O)CC3)ccc12.
What is the InChIKey of 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol?
The InChIKey is KWJFUCLWBAUSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O3S/c1-11-15(21)10-16(22)20(26)18(11)19-14-4-3-13(9-17(14)23-24-19)12-5-7-25(8-6-12)29(2,27)28/h3-5,9-10,26H,6-8H2,1-2H3,(H,23,24).
What are the key properties of 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol?
4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol has a molecular weight of 419.45 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methyl-2-[6-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indazol-3-yl]phenol is sourced from PubChem (CID 174217178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).