2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

C33H27F2N3O4 — CID 69496842

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (PubChem CID 69496842) has the molecular formula C33H27F2N3O4 and a molecular weight of 567.59 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
• PubChem CID: 69496842
• Molecular Formula: C33H27F2N3O4
• Molecular Weight: 567.59 g/mol
• Exact Mass: 567.20
• IUPAC Name: 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(NCc3ccccc3)c2F)c1
• InChI: InChI=1S/C33H27F2N3O4/c1-20-13-14-26(33(39)40)27(15-20)42-32-29(35)30(37-19-21-7-3-2-4-8-21)28(34)31(38-32)41-25-12-6-11-24(17-25)23-10-5-9-22(16-23)18-36/h2-17H,18-19,36H2,1H3,(H,37,38)(H,39,40)
• InChIKey: CUWXPDYSZNDIPL-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 106.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.59
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid (CID 69496842) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid.

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

The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)c(NCc3ccccc3)c2F)c1.

What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid?

The InChIKey is CUWXPDYSZNDIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N3O4/c1-20-13-14-26(33(39)40)27(15-20)42-32-29(35)30(37-19-21-7-3-2-4-8-21)28(34)31(38-32)41-25-12-6-11-24(17-25)23-10-5-9-22(16-23)18-36/h2-17H,18-19,36H2,1H3,(H,37,38)(H,39,40).

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

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid has a molecular weight of 567.59 g/mol, XLogP of 7.69, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-4-(benzylamino)-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid is sourced from PubChem (CID 69496842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).