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

C25H21F2N3O5S — CID 69496975

IUPAC2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cc(C3=NC(=O)CS3)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C25H21F2N3O5S/c1-2-20(25(32)33)35-23-19(27)10-18(26)22(30-23)34-17-8-15(14-5-3-4-13(6-14)11-28)7-16(9-17)24-29-21(31)12-36-24/h3-10,20H,2,11-12,28H2,1H3,(H,32,33)
InChIKeyCXTYZMROOCTCML-UHFFFAOYSA-N
MW513.52 g/mol
LogP4.54
Rot. Bonds9

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

2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496975) has the molecular formula C25H21F2N3O5S and a molecular weight of 513.52 g/mol. Its IUPAC name is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
PubChem CID69496975
Molecular FormulaC25H21F2N3O5S
Molecular Weight513.52 g/mol
Exact Mass513.12
IUPAC Name2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(Oc1nc(Oc2cc(C3=NC(=O)CS3)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O
InChIInChI=1S/C25H21F2N3O5S/c1-2-20(25(32)33)35-23-19(27)10-18(26)22(30-23)34-17-8-15(14-5-3-4-13(6-14)11-28)7-16(9-17)24-29-21(31)12-36-24/h3-10,20H,2,11-12,28H2,1H3,(H,32,33)
InChIKeyCXTYZMROOCTCML-UHFFFAOYSA-N
XLogP4.54
TPSA124.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.52
LogP ≤ 54.54
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-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496975) is 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CCC(Oc1nc(Oc2cc(C3=NC(=O)CS3)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The InChIKey is CXTYZMROOCTCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5S/c1-2-20(25(32)33)35-23-19(27)10-18(26)22(30-23)34-17-8-15(14-5-3-4-13(6-14)11-28)7-16(9-17)24-29-21(31)12-36-24/h3-10,20H,2,11-12,28H2,1H3,(H,32,33).
What are the key properties of 2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 513.52 g/mol, XLogP of 4.54, 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-(4-oxo-1,3-thiazol-2-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).