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

C26H19F3N2O4 — CID 69497137

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(F)ccc2C(=O)O)c1F
InChIInChI=1S/C26H19F3N2O4/c1-14-22(28)24(31-25(23(14)29)35-21-12-18(27)8-9-20(21)26(32)33)34-19-7-3-6-17(11-19)16-5-2-4-15(10-16)13-30/h2-12H,13,30H2,1H3,(H,32,33)
InChIKeyBUAYAVXJPYWXCJ-UHFFFAOYSA-N
MW480.44 g/mol
LogP6.22
Rot. Bonds7

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

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid (PubChem CID 69497137) has the molecular formula C26H19F3N2O4 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid
PubChem CID69497137
Molecular FormulaC26H19F3N2O4
Molecular Weight480.44 g/mol
Exact Mass480.13
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid
SMILESCc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(F)ccc2C(=O)O)c1F
InChIInChI=1S/C26H19F3N2O4/c1-14-22(28)24(31-25(23(14)29)35-21-12-18(27)8-9-20(21)26(32)33)34-19-7-3-6-17(11-19)16-5-2-4-15(10-16)13-30/h2-12H,13,30H2,1H3,(H,32,33)
InChIKeyBUAYAVXJPYWXCJ-UHFFFAOYSA-N
XLogP6.22
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid (CID 69497137) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid is Cc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cc(F)ccc2C(=O)O)c1F.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid?
The InChIKey is BUAYAVXJPYWXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N2O4/c1-14-22(28)24(31-25(23(14)29)35-21-12-18(27)8-9-20(21)26(32)33)34-19-7-3-6-17(11-19)16-5-2-4-15(10-16)13-30/h2-12H,13,30H2,1H3,(H,32,33).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid has a molecular weight of 480.44 g/mol, XLogP of 6.22, 7 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-4-methyl-2-pyridinyl]oxy]-4-fluorobenzoic acid is sourced from PubChem (CID 69497137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).