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

C31H35FN2O4 — CID 130294322

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

(2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 130294322) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is (2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)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-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 130294322
• Molecular Formula: C31H35FN2O4
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.26
• IUPAC Name: (2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C)C)c(F)cn1
• InChI: InChI=1S/C31H35FN2O4/c1-18(31(35)36)30(20-6-7-20)22-8-5-19-10-12-27(38-28(19)14-22)21-9-11-24(23(13-21)17-34(2)3)25-15-29(37-4)33-16-26(25)32/h5,8-9,11,13-16,18,20,27,30H,6-7,10,12,17H2,1-4H3,(H,35,36)/t18-,27?,30?/m0/s1
• InChIKey: XGYRHRCZWRBBDF-FBKHPVJFSA-N
• XLogP: 6.24
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)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-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 130294322) is (2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)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-[2-[3-[(dimethylamino)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-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(C(C5CC5)[C@H](C)C(=O)O)cc4O3)cc2CN(C)C)c(F)cn1.

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

The InChIKey is XGYRHRCZWRBBDF-FBKHPVJFSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-18(31(35)36)30(20-6-7-20)22-8-5-19-10-12-27(38-28(19)14-22)21-9-11-24(23(13-21)17-34(2)3)25-15-29(37-4)33-16-26(25)32/h5,8-9,11,13-16,18,20,27,30H,6-7,10,12,17H2,1-4H3,(H,35,36)/t18-,27?,30?/m0/s1.

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

(2S)-3-cyclopropyl-3-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 518.63 g/mol, XLogP of 6.24, 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-[2-[3-[(dimethylamino)methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 130294322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).