3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C31H37FN2O4 — CID 145016100

About 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 145016100) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• PubChem CID: 145016100
• Molecular Formula: C31H37FN2O4
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.27
• IUPAC Name: 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
• SMILES: COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN(C)C(C)(C)C)c(F)cn1
• InChI: InChI=1S/C31H37FN2O4/c1-19(30(35)36)13-20-7-8-21-10-12-27(38-28(21)14-20)22-9-11-24(23(15-22)18-34(5)31(2,3)4)25-16-29(37-6)33-17-26(25)32/h7-9,11,14-17,19,27H,10,12-13,18H2,1-6H3,(H,35,36)
• InChIKey: QHFWBDASSKVPAH-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The IUPAC name of 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 145016100) is 3-[2-[3-[[tert-butyl(methyl)amino]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 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is COc1cc(-c2ccc(C3CCc4ccc(CC(C)C(=O)O)cc4O3)cc2CN(C)C(C)(C)C)c(F)cn1.

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

The InChIKey is QHFWBDASSKVPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-19(30(35)36)13-20-7-8-21-10-12-27(38-28(21)14-20)22-9-11-24(23(15-22)18-34(5)31(2,3)4)25-16-29(37-6)33-17-26(25)32/h7-9,11,14-17,19,27H,10,12-13,18H2,1-6H3,(H,35,36).

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

3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 520.65 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[[tert-butyl(methyl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 145016100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).