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

C36H43FN2O4 — CID 130294279

About (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-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-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294279) 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-[(2,2-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-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294279
• Molecular Formula: C36H43FN2O4
• Molecular Weight: 586.75 g/mol
• Exact Mass: 586.32
• IUPAC Name: (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-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)cc2CN2CCCCC2(C)C)c(F)cn1
• InChI: InChI=1S/C36H43FN2O4/c1-22(35(40)41)34(24-8-9-24)26-10-7-23-12-14-31(43-32(23)18-26)25-11-13-28(29-19-33(42-4)38-20-30(29)37)27(17-25)21-39-16-6-5-15-36(39,2)3/h7,10-11,13,17-20,22,24,31,34H,5-6,8-9,12,14-16,21H2,1-4H3,(H,40,41)/t22-,31-,34?/m0/s1
• InChIKey: MIUABWOUMRGGFY-NJYYNKQVSA-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-[(2,2-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-[(2,2-dimethylpiperidin-1-yl)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294279) is (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-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-[(2,2-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-[(2,2-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)cc2CN2CCCCC2(C)C)c(F)cn1.

What is the InChIKey of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-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 MIUABWOUMRGGFY-NJYYNKQVSA-N. The full InChI is InChI=1S/C36H43FN2O4/c1-22(35(40)41)34(24-8-9-24)26-10-7-23-12-14-31(43-32(23)18-26)25-11-13-28(29-19-33(42-4)38-20-30(29)37)27(17-25)21-39-16-6-5-15-36(39,2)3/h7,10-11,13,17-20,22,24,31,34H,5-6,8-9,12,14-16,21H2,1-4H3,(H,40,41)/t22-,31-,34?/m0/s1.

What are the key properties of (2S)-3-cyclopropyl-3-[(2S)-2-[3-[(2,2-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-[(2,2-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-[(2,2-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 130294279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).