4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid

C37H42F4N4O8 — CID 157149004

About 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid

4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid (PubChem CID 157149004) has the molecular formula C37H42F4N4O8 and a molecular weight of 746.75 g/mol. Its IUPAC name is 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid
• PubChem CID: 157149004
• Molecular Formula: C37H42F4N4O8
• Molecular Weight: 746.75 g/mol
• Exact Mass: 746.29
• IUPAC Name: 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid
• SMILES: COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(O)C(F)(F)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(O)C(F)F
• InChI: InChI=1S/C37H42F4N4O8/c1-21-25(19-52-31-13-11-23(34(44-31)50-3)15-42-17-29(46)33(38)39)7-5-9-27(21)28-10-6-8-26(22(28)2)20-53-32-14-12-24(35(45-32)51-4)16-43-18-30(47)37(40,41)36(48)49/h5-14,29-30,33,42-43,46-47H,15-20H2,1-4H3,(H,48,49)
• InChIKey: MJLWYPPWRXSUSL-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 164.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.75
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?

The IUPAC name of 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid (CID 157149004) is 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid.

What is the SMILES notation for 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?

The canonical SMILES for 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid is COc1nc(OCc2cccc(-c3cccc(COc4ccc(CNCC(O)C(F)(F)C(=O)O)c(OC)n4)c3C)c2C)ccc1CNCC(O)C(F)F.

What is the InChIKey of 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?

The InChIKey is MJLWYPPWRXSUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F4N4O8/c1-21-25(19-52-31-13-11-23(34(44-31)50-3)15-42-17-29(46)33(38)39)7-5-9-27(21)28-10-6-8-26(22(28)2)20-53-32-14-12-24(35(45-32)51-4)16-43-18-30(47)37(40,41)36(48)49/h5-14,29-30,33,42-43,46-47H,15-20H2,1-4H3,(H,48,49).

What are the key properties of 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid?

4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid has a molecular weight of 746.75 g/mol, XLogP of 4.82, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[3-[3-[[5-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]-6-methoxy-2-pyridinyl]oxymethyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-methoxy-3-pyridinyl]methylamino]-2,2-difluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 157149004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).