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

C26H19BrF2N2O4 — CID 69496470

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid
SMILESNCc1cccc(-c2cccc(Oc3nc(OC(C(=O)O)c4cccc(Br)c4)c(F)cc3F)c2)c1
InChIInChI=1S/C26H19BrF2N2O4/c27-19-8-2-7-18(11-19)23(26(32)33)35-25-22(29)13-21(28)24(31-25)34-20-9-3-6-17(12-20)16-5-1-4-15(10-16)14-30/h1-13,23H,14,30H2,(H,32,33)
InChIKeyZCSOLHNVTIHVSE-UHFFFAOYSA-N
MW541.35 g/mol
LogP6.24
Rot. Bonds8

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

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid (PubChem CID 69496470) has the molecular formula C26H19BrF2N2O4 and a molecular weight of 541.35 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid
PubChem CID69496470
Molecular FormulaC26H19BrF2N2O4
Molecular Weight541.35 g/mol
Exact Mass540.05
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid
SMILESNCc1cccc(-c2cccc(Oc3nc(OC(C(=O)O)c4cccc(Br)c4)c(F)cc3F)c2)c1
InChIInChI=1S/C26H19BrF2N2O4/c27-19-8-2-7-18(11-19)23(26(32)33)35-25-22(29)13-21(28)24(31-25)34-20-9-3-6-17(12-20)16-5-1-4-15(10-16)14-30/h1-13,23H,14,30H2,(H,32,33)
InChIKeyZCSOLHNVTIHVSE-UHFFFAOYSA-N
XLogP6.24
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.35
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic 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]-2-(3-bromophenyl)acetic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid (CID 69496470) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid is NCc1cccc(-c2cccc(Oc3nc(OC(C(=O)O)c4cccc(Br)c4)c(F)cc3F)c2)c1.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid?
The InChIKey is ZCSOLHNVTIHVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrF2N2O4/c27-19-8-2-7-18(11-19)23(26(32)33)35-25-22(29)13-21(28)24(31-25)34-20-9-3-6-17(12-20)16-5-1-4-15(10-16)14-30/h1-13,23H,14,30H2,(H,32,33).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-2-(3-bromophenyl)acetic acid has a molecular weight of 541.35 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 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]-2-(3-bromophenyl)acetic acid is sourced from PubChem (CID 69496470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).