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

C25H19F2N3O4 — CID 69496292

IUPAC3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid
SMILESCc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cccnc2C(=O)O)c1F
InChIInChI=1S/C25H19F2N3O4/c1-14-20(26)23(30-24(21(14)27)34-19-9-4-10-29-22(19)25(31)32)33-18-8-3-7-17(12-18)16-6-2-5-15(11-16)13-28/h2-12H,13,28H2,1H3,(H,31,32)
InChIKeyPTYQVIQWUOPWJF-UHFFFAOYSA-N
MW463.44 g/mol
LogP5.47
Rot. Bonds7

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

3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid (PubChem CID 69496292) has the molecular formula C25H19F2N3O4 and a molecular weight of 463.44 g/mol. Its IUPAC name is 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid
PubChem CID69496292
Molecular FormulaC25H19F2N3O4
Molecular Weight463.44 g/mol
Exact Mass463.13
IUPAC Name3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid
SMILESCc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cccnc2C(=O)O)c1F
InChIInChI=1S/C25H19F2N3O4/c1-14-20(26)23(30-24(21(14)27)34-19-9-4-10-29-22(19)25(31)32)33-18-8-3-7-17(12-18)16-6-2-5-15(11-16)13-28/h2-12H,13,28H2,1H3,(H,31,32)
InChIKeyPTYQVIQWUOPWJF-UHFFFAOYSA-N
XLogP5.47
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.44
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid (CID 69496292) is 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid is Cc1c(F)c(Oc2cccc(-c3cccc(CN)c3)c2)nc(Oc2cccnc2C(=O)O)c1F.
What is the InChIKey of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid?
The InChIKey is PTYQVIQWUOPWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4/c1-14-20(26)23(30-24(21(14)27)34-19-9-4-10-29-22(19)25(31)32)33-18-8-3-7-17(12-18)16-6-2-5-15(11-16)13-28/h2-12H,13,28H2,1H3,(H,31,32).
What are the key properties of 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid?
3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid has a molecular weight of 463.44 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-4-methyl-2-pyridinyl]oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 69496292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).