(2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C36H43FN2O4 — CID 130294389

About (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

(2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294389) has the molecular formula C36H43FN2O4 and a molecular weight of 586.75 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294389
• Molecular Formula: C36H43FN2O4
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.32
• IUPAC Name: (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2[C@H](C)CCC[C@H]2C)c(F)cn1
• InChI: InChI=1S/C36H43FN2O4/c1-21-6-5-7-22(2)39(21)20-28-16-26(12-14-29(28)30-18-34(42-4)38-19-31(30)37)32-15-13-24-8-11-27(17-33(24)43-32)35(25-9-10-25)23(3)36(40)41/h8,11-12,14,16-19,21-23,25,32,35H,5-7,9-10,13,15,20H2,1-4H3,(H,40,41)/t21-,22-,23+,32+,35?/m1/s1
• InChIKey: DPHOLTGKDDNHBR-VUUGRIEPSA-N
• XLogP: 7.94
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.75
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294389) is (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc([C@@H]3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN2[C@H](C)CCC[C@H]2C)c(F)cn1.

What is the InChIKey of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The InChIKey is DPHOLTGKDDNHBR-VUUGRIEPSA-N. The full InChI is InChI=1S/C36H43FN2O4/c1-21-6-5-7-22(2)39(21)20-28-16-26(12-14-29(28)30-18-34(42-4)38-19-31(30)37)32-15-13-24-8-11-27(17-33(24)43-32)35(25-9-10-25)23(3)36(40)41/h8,11-12,14,16-19,21-23,25,32,35H,5-7,9-10,13,15,20H2,1-4H3,(H,40,41)/t21-,22-,23+,32+,35?/m1/s1.

What are the key properties of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

(2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 586.75 g/mol, XLogP of 7.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-cyclopropyl-3-[(2S)-2-[3-[[(2R,6R)-2,6-dimethylpiperidin-1-yl]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).