(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

C29H26F4N2O6S — CID 163469939

IUPAC(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1nc(OC2CC(OS(C)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c(F)cc1C(F)(F)F
InChIInChI=1S/C29H26F4N2O6S/c1-13-18(3-4-24(35-13)40-16-8-17(9-16)41-42(2)38)19-6-15(23(30)10-22(19)29(31,32)33)12-39-25-7-14-5-20-26(21(14)11-34-25)27(20)28(36)37/h3-4,6-7,10-11,16-17,20,26-27H,5,8-9,12H2,1-2H3,(H,36,37)/t16?,17?,20-,26-,27+,42?/m1/s1
InChIKeyBVTALDRQJYSGDB-MKSPIYMESA-N
MW606.59 g/mol
LogP5.38
Rot. Bonds9

About (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid

(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (PubChem CID 163469939) has the molecular formula C29H26F4N2O6S and a molecular weight of 606.59 g/mol. Its IUPAC name is (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
PubChem CID163469939
Molecular FormulaC29H26F4N2O6S
Molecular Weight606.59 g/mol
Exact Mass606.14
IUPAC Name(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
SMILESCc1nc(OC2CC(OS(C)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c(F)cc1C(F)(F)F
InChIInChI=1S/C29H26F4N2O6S/c1-13-18(3-4-24(35-13)40-16-8-17(9-16)41-42(2)38)19-6-15(23(30)10-22(19)29(31,32)33)12-39-25-7-14-5-20-26(21(14)11-34-25)27(20)28(36)37/h3-4,6-7,10-11,16-17,20,26-27H,5,8-9,12H2,1-2H3,(H,36,37)/t16?,17?,20-,26-,27+,42?/m1/s1
InChIKeyBVTALDRQJYSGDB-MKSPIYMESA-N
XLogP5.38
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4R)-8-[[2-fluoro-5-[6-(3-hydroxy-3-methylbutoxy)-2-methyl-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 91669176
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
(1S,10S)-5-[[2-fluoro-5-[2-methyl-6-(3-methylsulfonylcyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-10-carboxylic acid
CID 146813317
8-[[2-fluoro-5-[3-fluoro-4-[(3-hydroxy-3-methylcyclobutyl)methoxy]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 122511284
(2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-(2-methylsulfonyl-2,6-diazaspiro[3.3]heptan-6-yl)phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 118086623
(3S)-8-[[2-fluoro-5-[6-(3-methylsulfonylpropoxy)-4-(trifluoromethyl)-3-pyridinyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 155149069
(2S,3S,4R)-8-[[2-fluoro-5-[4-(3-methylsulfonylpropoxy)-2-(trifluoromethyl)phenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051870
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-diazaspiro[3.3]heptan-6-yl]phenyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 118086775
8-[[3-fluoro-8-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 123416287
(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
4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenol
CID 139354929
(2S,3S,4R)-8-[[6-fluoro-1-(2-methylphenyl)-3,4-dihydro-1H-isochromen-7-yl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 126705235

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The IUPAC name of (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid (CID 163469939) is (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is Cc1nc(OC2CC(OS(C)=O)C2)ccc1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c(F)cc1C(F)(F)F.
What is the InChIKey of (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
The InChIKey is BVTALDRQJYSGDB-MKSPIYMESA-N. The full InChI is InChI=1S/C29H26F4N2O6S/c1-13-18(3-4-24(35-13)40-16-8-17(9-16)41-42(2)38)19-6-15(23(30)10-22(19)29(31,32)33)12-39-25-7-14-5-20-26(21(14)11-34-25)27(20)28(36)37/h3-4,6-7,10-11,16-17,20,26-27H,5,8-9,12H2,1-2H3,(H,36,37)/t16?,17?,20-,26-,27+,42?/m1/s1.
What are the key properties of (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid?
(2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid has a molecular weight of 606.59 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-8-[[2-fluoro-5-[2-methyl-6-(3-methylsulfinyloxycyclobutyl)oxy-3-pyridinyl]-4-(trifluoromethyl)phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid is sourced from PubChem (CID 163469939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).