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

C26H20F2N2O4 — CID 45485647

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIInChI=1S/C26H20F2N2O4/c1-15-5-2-10-20(26(31)32)23(15)34-25-22(28)13-21(27)24(30-25)33-19-9-4-8-18(12-19)17-7-3-6-16(11-17)14-29/h2-13H,14,29H2,1H3,(H,31,32)
InChIKeyWFXPSBJCVHWABK-UHFFFAOYSA-N
MW462.45 g/mol
LogP6.08
Rot. Bonds7

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

2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid (PubChem CID 45485647) has the molecular formula C26H20F2N2O4 and a molecular weight of 462.45 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
PubChem CID45485647
Molecular FormulaC26H20F2N2O4
Molecular Weight462.45 g/mol
Exact Mass462.14
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIInChI=1S/C26H20F2N2O4/c1-15-5-2-10-20(26(31)32)23(15)34-25-22(28)13-21(27)24(30-25)33-19-9-4-8-18(12-19)17-7-3-6-16(11-17)14-29/h2-13H,14,29H2,1H3,(H,31,32)
InChIKeyWFXPSBJCVHWABK-UHFFFAOYSA-N
XLogP6.08
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 56.08
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-2-pyridinyl]oxy]-3-methylbenzoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid (CID 45485647) is 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1Oc1nc(Oc2cccc(-c3cccc(CN)c3)c2)c(F)cc1F.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid?
The InChIKey is WFXPSBJCVHWABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N2O4/c1-15-5-2-10-20(26(31)32)23(15)34-25-22(28)13-21(27)24(30-25)33-19-9-4-8-18(12-19)17-7-3-6-16(11-17)14-29/h2-13H,14,29H2,1H3,(H,31,32).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid has a molecular weight of 462.45 g/mol, XLogP of 6.08, 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-2-pyridinyl]oxy]-3-methylbenzoic acid is sourced from PubChem (CID 45485647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).