(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

C29H28F4N2O5 — CID 91669176

IUPAC(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
SMILESCc1nc(OCCC(C)(C)O)ccc1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c(F)cc1C(F)(F)F
InChIInChI=1S/C29H28F4N2O5/c1-14-17(4-5-23(35-14)39-7-6-28(2,3)38)18-9-16(22(30)11-21(18)29(31,32)33)13-40-24-10-15-8-19-25(20(15)12-34-24)26(19)27(36)37/h4-5,9-12,19,25-26,38H,6-8,13H2,1-3H3,(H,36,37)/t19-,25-,26+/m1/s1
InChIKeyFYSSRHOPRRTSRY-BAEUJYSMSA-N
MW560.54 g/mol
LogP5.70
Rot. Bonds9

About (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

(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 (PubChem CID 91669176) has the molecular formula C29H28F4N2O5 and a molecular weight of 560.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91669176
Molecular FormulaC29H28F4N2O5
Molecular Weight560.54 g/mol
Exact Mass560.19
IUPAC Name(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
SMILESCc1nc(OCCC(C)(C)O)ccc1-c1cc(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)c(F)cc1C(F)(F)F
InChIInChI=1S/C29H28F4N2O5/c1-14-17(4-5-23(35-14)39-7-6-28(2,3)38)18-9-16(22(30)11-21(18)29(31,32)33)13-40-24-10-15-8-19-25(20(15)12-34-24)26(19)27(36)37/h4-5,9-12,19,25-26,38H,6-8,13H2,1-3H3,(H,36,37)/t19-,25-,26+/m1/s1
InChIKeyFYSSRHOPRRTSRY-BAEUJYSMSA-N
XLogP5.70
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.54
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(OCCC(C)(C)O)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-[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?
The InChIKey is FYSSRHOPRRTSRY-BAEUJYSMSA-N. The full InChI is InChI=1S/C29H28F4N2O5/c1-14-17(4-5-23(35-14)39-7-6-28(2,3)38)18-9-16(22(30)11-21(18)29(31,32)33)13-40-24-10-15-8-19-25(20(15)12-34-24)26(19)27(36)37/h4-5,9-12,19,25-26,38H,6-8,13H2,1-3H3,(H,36,37)/t19-,25-,26+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 560.54 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91669176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).