2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid

C27H25F2N3O5 — CID 69496682

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cc(-c3cccc(CN)c3)cc(-c3c(C)noc3C)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C27H25F2N3O5/c1-4-23(27(33)34)36-26-22(29)12-21(28)25(31-26)35-20-10-18(17-7-5-6-16(8-17)13-30)9-19(11-20)24-14(2)32-37-15(24)3/h5-12,23H,4,13,30H2,1-3H3,(H,33,34)
InChIKeyALPZEAFNBSUELT-UHFFFAOYSA-N
MW509.51 g/mol
LogP5.79
Rot. Bonds9

About 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496682) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
PubChem CID69496682
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cc(-c3cccc(CN)c3)cc(-c3c(C)noc3C)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C27H25F2N3O5/c1-4-23(27(33)34)36-26-22(29)12-21(28)25(31-26)35-20-10-18(17-7-5-6-16(8-17)13-30)9-19(11-20)24-14(2)32-37-15(24)3/h5-12,23H,4,13,30H2,1-3H3,(H,33,34)
InChIKeyALPZEAFNBSUELT-UHFFFAOYSA-N
XLogP5.79
TPSA120.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.51
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496682) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CCC(Oc1nc(Oc2cc(-c3cccc(CN)c3)cc(-c3c(C)noc3C)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The InChIKey is ALPZEAFNBSUELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N3O5/c1-4-23(27(33)34)36-26-22(29)12-21(28)25(31-26)35-20-10-18(17-7-5-6-16(8-17)13-30)9-19(11-20)24-14(2)32-37-15(24)3/h5-12,23H,4,13,30H2,1-3H3,(H,33,34).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 509.51 g/mol, XLogP of 5.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).