3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

C28H28FNO4 — CID 166769490

IUPAC3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3Cc4cc(C(C5CC5)C(C)C(=O)O)ccc4CO3)c(F)c2)ccn1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-3-4-17)20-5-6-21-15-34-25(13-22(21)11-20)23-8-7-18(12-24(23)29)19-9-10-30-26(14-19)33-2/h5-12,14,16-17,25,27H,3-4,13,15H2,1-2H3,(H,31,32)/t16?,25-,27?/m0/s1
InChIKeyCVQFSCJNQAZUKZ-PSXAEJHZSA-N
MW461.53 g/mol
LogP5.92
Rot. Bonds7

About 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (PubChem CID 166769490) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
PubChem CID166769490
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc([C@@H]3Cc4cc(C(C5CC5)C(C)C(=O)O)ccc4CO3)c(F)c2)ccn1
InChIInChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-3-4-17)20-5-6-21-15-34-25(13-22(21)11-20)23-8-7-18(12-24(23)29)19-9-10-30-26(14-19)33-2/h5-12,14,16-17,25,27H,3-4,13,15H2,1-2H3,(H,31,32)/t16?,25-,27?/m0/s1
InChIKeyCVQFSCJNQAZUKZ-PSXAEJHZSA-N
XLogP5.92
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4-yl-biphenyl-3-yloxy)-hexyl]-phenoxy}-butyric acid
CID 25191879
sodium (2S,3R)-3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145955958
sodium (2S,3R)-3-cyclopropyl-3-[2-[2-fluoro-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956406
sodium (2S,3R)-3-cyclopropyl-3-[2-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate
CID 145956795
(3S)-3-cyclopropyl-3-[2-[[4-(5-fluoro-2-methoxy-4-pyridinyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-4-pyridinyl]propanoic acid
CID 86288852
AP5 sodium
CID 145961418
(2S,3R)-3-cyclopropyl-3-[2-fluoro-3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155528372
(2S,3R)-3-cyclopropyl-3-[3-[[(1R)-5-(5-fluoro-2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-2-methylpropanoic acid
CID 155565379
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(4-((R)-3-(4-ethyl-2-(pyridin-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439626

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?
The IUPAC name of 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (CID 166769490) is 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3Cc4cc(C(C5CC5)C(C)C(=O)O)ccc4CO3)c(F)c2)ccn1.
What is the InChIKey of 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?
The InChIKey is CVQFSCJNQAZUKZ-PSXAEJHZSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-16(28(31)32)27(17-3-4-17)20-5-6-21-15-34-25(13-22(21)11-20)23-8-7-18(12-24(23)29)19-9-10-30-26(14-19)33-2/h5-12,14,16-17,25,27H,3-4,13,15H2,1-2H3,(H,31,32)/t16?,25-,27?/m0/s1.
What are the key properties of 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?
3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 461.53 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[(3S)-3-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 166769490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).