2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid

C27H23F2N3O4 — CID 69496811

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid
SMILESCN(C)c1ccc(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c(C(=O)O)c1
InChIInChI=1S/C27H23F2N3O4/c1-32(2)19-9-10-24(21(13-19)27(33)34)36-26-23(29)14-22(28)25(31-26)35-20-8-4-7-18(12-20)17-6-3-5-16(11-17)15-30/h3-14H,15,30H2,1-2H3,(H,33,34)
InChIKeyHJFQHYOKHOIXKN-UHFFFAOYSA-N
MW491.49 g/mol
LogP5.83
Rot. Bonds8

About 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid (PubChem CID 69496811) has the molecular formula C27H23F2N3O4 and a molecular weight of 491.49 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid
PubChem CID69496811
Molecular FormulaC27H23F2N3O4
Molecular Weight491.49 g/mol
Exact Mass491.17
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid
SMILESCN(C)c1ccc(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c(C(=O)O)c1
InChIInChI=1S/C27H23F2N3O4/c1-32(2)19-9-10-24(21(13-19)27(33)34)36-26-23(29)14-22(28)25(31-26)35-20-8-4-7-18(12-20)17-6-3-5-16(11-17)15-30/h3-14H,15,30H2,1-2H3,(H,33,34)
InChIKeyHJFQHYOKHOIXKN-UHFFFAOYSA-N
XLogP5.83
TPSA97.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.49
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid (CID 69496811) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid is CN(C)c1ccc(Oc2nc(Oc3cccc(-c4cccc(CN)c4)c3)c(F)cc2F)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid?
The InChIKey is HJFQHYOKHOIXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O4/c1-32(2)19-9-10-24(21(13-19)27(33)34)36-26-23(29)14-22(28)25(31-26)35-20-8-4-7-18(12-20)17-6-3-5-16(11-17)15-30/h3-14H,15,30H2,1-2H3,(H,33,34).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid has a molecular weight of 491.49 g/mol, XLogP of 5.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-(dimethylamino)benzoic acid is sourced from PubChem (CID 69496811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).