methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate

C28H25F2N3O4 — CID 69496267

About methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate

methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate (PubChem CID 69496267) has the molecular formula C28H25F2N3O4 and a molecular weight of 505.52 g/mol. Its IUPAC name is methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate.

Molecular Properties

• Compound Name: methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
• PubChem CID: 69496267
• Molecular Formula: C28H25F2N3O4
• Molecular Weight: 505.52 g/mol
• Exact Mass: 505.18
• IUPAC Name: methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate
• SMILES: COC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
• InChI: InChI=1S/C28H25F2N3O4/c1-33(2)20-10-11-22(28(34)35-3)25(14-20)37-27-24(30)15-23(29)26(32-27)36-21-9-5-8-19(13-21)18-7-4-6-17(12-18)16-31/h4-15H,16,31H2,1-3H3
• InChIKey: JHWBPJSWYPTQOI-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 86.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.52
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?

The IUPAC name of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate (CID 69496267) is methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate.

What is the SMILES notation for methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?

The canonical SMILES for methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate is COC(=O)c1ccc(N(C)C)cc1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F.

What is the InChIKey of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?

The InChIKey is JHWBPJSWYPTQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4/c1-33(2)20-10-11-22(28(34)35-3)25(14-20)37-27-24(30)15-23(29)26(32-27)36-21-9-5-8-19(13-21)18-7-4-6-17(12-18)16-31/h4-15H,16,31H2,1-3H3.

What are the key properties of methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate?

methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate has a molecular weight of 505.52 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-(dimethylamino)benzoate is sourced from PubChem (CID 69496267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).