(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

C29H29F2NO5 — CID 122414240

IUPAC(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
SMILESCc1cc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)cc1-c1ccc(OCCC(C)(C)O)cc1F
InChIInChI=1S/C29H29F2NO5/c1-15-8-23(30)17(10-20(15)19-5-4-18(12-24(19)31)36-7-6-29(2,3)35)14-37-25-11-16-9-21-26(22(16)13-32-25)27(21)28(33)34/h4-5,8,10-13,21,26-27,35H,6-7,9,14H2,1-3H3,(H,33,34)/t21-,26-,27+/m1/s1
InChIKeyJNQRYNUGEJGFOB-ZFWHIUCFSA-N
MW509.55 g/mol
LogP5.42
Rot. Bonds9

About (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

(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 (PubChem CID 122414240) has the molecular formula C29H29F2NO5 and a molecular weight of 509.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122414240
Molecular FormulaC29H29F2NO5
Molecular Weight509.55 g/mol
Exact Mass509.20
IUPAC Name(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
SMILESCc1cc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)cc1-c1ccc(OCCC(C)(C)O)cc1F
InChIInChI=1S/C29H29F2NO5/c1-15-8-23(30)17(10-20(15)19-5-4-18(12-24(19)31)36-7-6-29(2,3)35)14-37-25-11-16-9-21-26(22(16)13-32-25)27(21)28(33)34/h4-5,8,10-13,21,26-27,35H,6-7,9,14H2,1-3H3,(H,33,34)/t21-,26-,27+/m1/s1
InChIKeyJNQRYNUGEJGFOB-ZFWHIUCFSA-N
XLogP5.42
TPSA88.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 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
4-[4-[4-fluoro-2-methyl-5-[[(2R,3S,4S)-3-methyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yl]oxymethyl]phenyl]phenoxy]-2-methylbutan-2-ol
CID 122414218
(1S,1aS,6aR)-4-[[4-(difluoromethyl)-2-fluoro-5-[4-(3-hydroxy-3-methylbutoxy)-2-methylphenyl]phenyl]methoxy]-3-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 155394139
4-[4-[5-(9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-trien-8-yloxymethyl)-4-fluoro-2-(trifluoromethyl)phenyl]-3-fluorophenoxy]-2-methylbutan-2-ol;formic acid
CID 144825583
(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-[[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
5-(4-bromo-3,5-dimethylphenyl)-2-methylpentan-2-ol;(2S,3S,4R)-8-[[2-fluoro-5-[4-(4-hydroxy-4-methylpentyl)-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 159018805
(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
ethyl (2S,3S,4R)-8-[[2-fluoro-5-[6-[2-(2-hydroxy-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-2-methyl-3-pyridinyl]-4-methylphenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
CID 122524853
(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
(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-[[5-[4-(2,3-dihydroxypropoxy)-2,6-dimethylphenyl]-2-fluorophenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylic acid
CID 73051871

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(F)c(COc2cc3c(cn2)[C@H]2[C@@H](C3)[C@@H]2C(=O)O)cc1-c1ccc(OCCC(C)(C)O)cc1F.
What is the InChIKey of (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?
The InChIKey is JNQRYNUGEJGFOB-ZFWHIUCFSA-N. The full InChI is InChI=1S/C29H29F2NO5/c1-15-8-23(30)17(10-20(15)19-5-4-18(12-24(19)31)36-7-6-29(2,3)35)14-37-25-11-16-9-21-26(22(16)13-32-25)27(21)28(33)34/h4-5,8,10-13,21,26-27,35H,6-7,9,14H2,1-3H3,(H,33,34)/t21-,26-,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 509.55 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122414240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).