1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol

C19H19F2N3OS — CID 163233618

IUPAC1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol
SMILESC[C@H]1CN(c2ccc(-n3ncc4cc(F)c(O)c(F)c43)cc2)C[C@H](C)S1
InChIInChI=1S/C19H19F2N3OS/c1-11-9-23(10-12(2)26-11)14-3-5-15(6-4-14)24-18-13(8-22-24)7-16(20)19(25)17(18)21/h3-8,11-12,25H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyWJQYXPLUSDVYCV-RYUDHWBXSA-N
MW375.44 g/mol
LogP4.34
Rot. Bonds2

About 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol

1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol (PubChem CID 163233618) has the molecular formula C19H19F2N3OS and a molecular weight of 375.44 g/mol. Its IUPAC name is 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol.

Molecular Properties

Compound Name1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol
PubChem CID163233618
Molecular FormulaC19H19F2N3OS
Molecular Weight375.44 g/mol
Exact Mass375.12
IUPAC Name1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol
SMILESC[C@H]1CN(c2ccc(-n3ncc4cc(F)c(O)c(F)c43)cc2)C[C@H](C)S1
InChIInChI=1S/C19H19F2N3OS/c1-11-9-23(10-12(2)26-11)14-3-5-15(6-4-14)24-18-13(8-22-24)7-16(20)19(25)17(18)21/h3-8,11-12,25H,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyWJQYXPLUSDVYCV-RYUDHWBXSA-N
XLogP4.34
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(4-Hydroxyphenyl)indazol-6-ol
CID 135440293
2,3-Difluoro-5-(5-(6-methylpyridin-3-yl)-1H-indazol-1-yl)phenol
CID 163233832
1-(3,4-Difluoro-5-hydroxyphenyl)-5-(4-(methylsulfonyl)piperazin-1-yl)-1H-indazole-6-carbonitrile
CID 163233844
2-Fluoro-5-(6-fluoro-3-methyl-5-(7-(methylsulfonyl)-4,7-diazaspiro[2.5]octan-4-yl)-1H-indazol-1-yl)phenol
CID 163233853
2,3-Difluoro-5-(5-(4-methoxypiperidin-1-yl)-1H-indazol-1-yl)phenol
CID 163233879
2-Fluoro-5-(5-(8-(methylsulfonyl)-5,8-diazaspiro[3.5]nonan-5-yl)-1H-indazol-1-yl)-3-(trifluoromethyl)phenol
CID 163233881
3-(5-(4-(Methylsulfonyl)piperazin-1-yl)-1H-indazol-1-yl)-5-(trifluoromethyl)phenol
CID 163233889
2,3-Difluoro-5-(5-(piperidin-1-ylsulfonyl)-1H-indazol-1-yl)phenol
CID 163233931
1-(1-(3,4-Difluoro-5-hydroxyphenyl)-1H-indazol-5-yl)-N,N-dimethylazetidine-3-sulfonamide
CID 163233940
2,3-Difluoro-5-(5-(3-(methylsulfonyl)azetidin-1-yl)-1H-indazol-1-yl)phenol
CID 163233956
2,3-Difluoro-5-(5-(1-(methylsulfonyl)piperidin-4-yl)-1H-indazol-1-yl)phenol
CID 163233994
2,3-Difluoro-5-(5-(3-methoxyazetidin-1-yl)-1H-indazol-1-yl)phenol
CID 163234014

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol?
The IUPAC name of 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol (CID 163233618) is 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol.
What is the SMILES notation for 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol?
The canonical SMILES for 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol is C[C@H]1CN(c2ccc(-n3ncc4cc(F)c(O)c(F)c43)cc2)C[C@H](C)S1.
What is the InChIKey of 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol?
The InChIKey is WJQYXPLUSDVYCV-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H19F2N3OS/c1-11-9-23(10-12(2)26-11)14-3-5-15(6-4-14)24-18-13(8-22-24)7-16(20)19(25)17(18)21/h3-8,11-12,25H,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol?
1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol has a molecular weight of 375.44 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,6S)-2,6-dimethylthiomorpholin-4-yl]phenyl]-5,7-difluoroindazol-6-ol is sourced from PubChem (CID 163233618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).