2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol

C18H20FN5O3S — CID 163234027

IUPAC2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
SMILESCc1ccc(-n2ncc3cc(N4CCN(S(C)(=O)=O)CC4)ncc32)c(F)c1O
InChIInChI=1S/C18H20FN5O3S/c1-12-3-4-14(17(19)18(12)25)24-15-11-20-16(9-13(15)10-21-24)22-5-7-23(8-6-22)28(2,26)27/h3-4,9-11,25H,5-8H2,1-2H3
InChIKeyNFAUIYRUWMFQPI-UHFFFAOYSA-N
MW405.46 g/mol
LogP1.66
Rot. Bonds3

About 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol

2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol (PubChem CID 163234027) has the molecular formula C18H20FN5O3S and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol.

Molecular Properties

Compound Name2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
PubChem CID163234027
Molecular FormulaC18H20FN5O3S
Molecular Weight405.46 g/mol
Exact Mass405.13
IUPAC Name2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol
SMILESCc1ccc(-n2ncc3cc(N4CCN(S(C)(=O)=O)CC4)ncc32)c(F)c1O
InChIInChI=1S/C18H20FN5O3S/c1-12-3-4-14(17(19)18(12)25)24-15-11-20-16(9-13(15)10-21-24)22-5-7-23(8-6-22)28(2,26)27/h3-4,9-11,25H,5-8H2,1-2H3
InChIKeyNFAUIYRUWMFQPI-UHFFFAOYSA-N
XLogP1.66
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(3-Hydroxy-4-methyl-phenylamino)-5-isopropyl-pyrrolo[2,1-f][1,2,4]triazin-6-yl]-3-(3-piperidin-1-yl-propyl)-urea
CID 44389991
US10308614, Example 118
CID 137029369
6-Chloro-2-fluoro-3-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[3,4-c]pyridine-1-yl)phenol
CID 163233802
2-Fluoro-5-(5-(2-methyl-4-(methylsulfonyl)piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-3-(trifluoromethyl)phenol
CID 163233830
2-Fluoro-3-(5-(4-(methylsulfony])piperazin-1-yl)-2H-pyrazolo[3,4-c]pyridine-2-yl)-6-(trifluoromethyl)phenol
CID 163233831
3-(5-(Ethyl(tetrahydro-2H-pyran-4-yl)amino)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233833
2,6-Difluoro-3-(5-(4-methoxypiperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]64yridine-1-yl)-5-(trifluoromethyl)phenol
CID 163233839
(S)-2-Fluoro-5-(5-(3-methylmorpholino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-3-(trifluoromethyl)phenol
CID 163233856
2,6-Difluoro-3-(4-fluoro-3-methyl-5-(methyl(tetrahydro-2H-pyran-4-yl)amino)-1H-pyrazolo[3,4-c]pyridin-1-yl)-5-(trifluoromethyl)phenol
CID 163233864
3-(5-(4-(Cyclopropylmethoxy)piperidin-1-yl)-3-methyl-1H-pyrazolo[3,4-c]65yridine-1-yl)-2,6-difluoro-5-(trifluoromethyl)phenol
CID 163233871
5-(5-(3,3-Dimethylmorpholino)-1H-pyrazolo[3,4-c]pyridine-1-yl)-2-fluoro-3-(trifluoromethyl)phenol
CID 163233876
2-Fluoro-5-(5-(4-(methylsulfonyl)piperazin-1-yl)-1H-pyrazolo[4,3-d]pyrimidin-1-yl)-3-(trifluoromethyl)phenol
CID 163233885

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The IUPAC name of 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol (CID 163234027) is 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol.
What is the SMILES notation for 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The canonical SMILES for 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol is Cc1ccc(-n2ncc3cc(N4CCN(S(C)(=O)=O)CC4)ncc32)c(F)c1O.
What is the InChIKey of 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
The InChIKey is NFAUIYRUWMFQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3S/c1-12-3-4-14(17(19)18(12)25)24-15-11-20-16(9-13(15)10-21-24)22-5-7-23(8-6-22)28(2,26)27/h3-4,9-11,25H,5-8H2,1-2H3.
What are the key properties of 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol?
2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol has a molecular weight of 405.46 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-methyl-3-[5-(4-methylsulfonylpiperazin-1-yl)pyrazolo[3,4-c]pyridin-1-yl]phenol is sourced from PubChem (CID 163234027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).