(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

C56H56F2N2O8 — CID 157205284

About (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid

(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (PubChem CID 157205284) has the molecular formula C56H56F2N2O8 and a molecular weight of 923.07 g/mol. Its IUPAC name is (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
• PubChem CID: 157205284
• Molecular Formula: C56H56F2N2O8
• Molecular Weight: 923.07 g/mol
• Exact Mass: 922.40
• IUPAC Name: (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)cc2)c(F)cn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)cc2)c(F)cn1
• InChI: InChI=1S/2C28H28FNO4/c2*1-16(28(31)32)27(19-7-8-19)20-9-10-21-15-34-25(12-22(21)11-20)18-5-3-17(4-6-18)23-13-26(33-2)30-14-24(23)29/h2*3-6,9-11,13-14,16,19,25,27H,7-8,12,15H2,1-2H3,(H,31,32)/t16-,25+,27-;16-,25-,27-/m00/s1
• InChIKey: ARGXARCGBXAETI-NEUNZDCXSA-N
• XLogP: 11.85
• TPSA: 137.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.07
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The IUPAC name of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid (CID 157205284) is (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)cc2)c(F)cn1.COc1cc(-c2ccc([C@H]3Cc4cc([C@H](C5CC5)[C@H](C)C(=O)O)ccc4CO3)cc2)c(F)cn1.

What is the InChIKey of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

The InChIKey is ARGXARCGBXAETI-NEUNZDCXSA-N. The full InChI is InChI=1S/2C28H28FNO4/c2*1-16(28(31)32)27(19-7-8-19)20-9-10-21-15-34-25(12-22(21)11-20)18-5-3-17(4-6-18)23-13-26(33-2)30-14-24(23)29/h2*3-6,9-11,13-14,16,19,25,27H,7-8,12,15H2,1-2H3,(H,31,32)/t16-,25+,27-;16-,25-,27-/m00/s1.

What are the key properties of (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid?

(2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid has a molecular weight of 923.07 g/mol, XLogP of 11.85, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-cyclopropyl-3-[(3S)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid;(2S,3R)-3-cyclopropyl-3-[(3R)-3-[4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-1H-isochromen-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 157205284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).