1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

C31H31F2NO5S — CID 159229328

IUPAC1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OC6CC(S(C)(=O)=O)C6)cc5C)c(F)cc4F)ncc3[C@@H]21
InChIInChI=1S/C31H31F2NO5S/c1-15-5-20(39-21-10-22(11-21)40(4,36)37)6-16(2)29(15)23-8-19(26(32)12-27(23)33)14-38-28-9-18-7-24-30(17(3)35)31(24)25(18)13-34-28/h5-6,8-9,12-13,21-22,24,30-31H,7,10-11,14H2,1-4H3/t21?,22?,24-,30-,31+/m0/s1
InChIKeyXSHRPTYVUPRGLH-UFEHRPGGSA-N
MW567.65 g/mol
LogP5.65
Rot. Bonds8

About 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone

1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (PubChem CID 159229328) has the molecular formula C31H31F2NO5S and a molecular weight of 567.65 g/mol. Its IUPAC name is 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
PubChem CID159229328
Molecular FormulaC31H31F2NO5S
Molecular Weight567.65 g/mol
Exact Mass567.19
IUPAC Name1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
SMILESCC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OC6CC(S(C)(=O)=O)C6)cc5C)c(F)cc4F)ncc3[C@@H]21
InChIInChI=1S/C31H31F2NO5S/c1-15-5-20(39-21-10-22(11-21)40(4,36)37)6-16(2)29(15)23-8-19(26(32)12-27(23)33)14-38-28-9-18-7-24-30(17(3)35)31(24)25(18)13-34-28/h5-6,8-9,12-13,21-22,24,30-31H,7,10-11,14H2,1-4H3/t21?,22?,24-,30-,31+/m0/s1
InChIKeyXSHRPTYVUPRGLH-UFEHRPGGSA-N
XLogP5.65
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.65
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone with MolForge

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Related Compounds

tert-butyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122511267
2-methylpropyl 8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 123644518
2-methylpropyl (2S,3S,4R)-8-[[5-[4-[3-(1,2-dihydroxypropan-2-yl)cyclobutyl]oxy-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 144844576
(2R)-2-[3-[4-[5-[[(2S,3S,4R)-3-(dihydroxymethyl)-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]-2,4-difluorophenyl]-3,5-dimethylphenoxy]cyclobutyl]propane-1,2-diol
CID 118086756
2-methylpropyl (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 144844641
ethyl (2S,3S,4R)-8-[[5-[4-(4-chloro-2-fluorophenyl)-2-fluorophenyl]-2-fluoro-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524843
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(3-hydroxy-3-methylbutoxy)phenyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122414240
1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 134386588
1-[(2S,3S,4R)-8-[[3-[4-(3-isocyano-3-methylcyclobutyl)oxy-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 159294613
(2S)-4-[4-[2,4-difluoro-5-[[(2S,3S,4R)-3-[(2R)-3-hydroxyoxiran-2-yl]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenoxy]butane-1,2-diol
CID 144825738
1-[(2S,3S,4R)-8-[[4-chloro-5-[4-[(3R)-3,4-dihydroxybutoxy]-5-fluoro-2-methylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;4-[4-[2,4-difluoro-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]-3,5-dimethylphenyl]-2-methylbutane-1,2-diol;1-[(2S,3S,4R)-8-[[5-[4-[(3R)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone;1-[(2S,3S,4R)-8-[[5-[4-[(3S)-3,4-dihydroxybutoxy]-2,6-dimethylphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone
CID 158316517
CID 123839830
CID 123839830

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The IUPAC name of 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone (CID 159229328) is 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone.
What is the SMILES notation for 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The canonical SMILES for 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is CC(=O)[C@H]1[C@@H]2Cc3cc(OCc4cc(-c5c(C)cc(OC6CC(S(C)(=O)=O)C6)cc5C)c(F)cc4F)ncc3[C@@H]21.
What is the InChIKey of 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
The InChIKey is XSHRPTYVUPRGLH-UFEHRPGGSA-N. The full InChI is InChI=1S/C31H31F2NO5S/c1-15-5-20(39-21-10-22(11-21)40(4,36)37)6-16(2)29(15)23-8-19(26(32)12-27(23)33)14-38-28-9-18-7-24-30(17(3)35)31(24)25(18)13-34-28/h5-6,8-9,12-13,21-22,24,30-31H,7,10-11,14H2,1-4H3/t21?,22?,24-,30-,31+/m0/s1.
What are the key properties of 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone?
1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone has a molecular weight of 567.65 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R)-8-[[5-[2,6-dimethyl-4-(3-methylsulfonylcyclobutyl)oxyphenyl]-2,4-difluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-3-yl]ethanone is sourced from PubChem (CID 159229328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).