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

C25H25F2N3O5 — CID 69496206

IUPAC(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(=O)Nc1cc(Oc2nc(O[C@H](CC)C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H25F2N3O5/c1-3-21(25(32)33)35-24-20(27)12-19(26)23(30-24)34-18-10-16(9-17(11-18)29-22(31)4-2)15-7-5-6-14(8-15)13-28/h5-12,21H,3-4,13,28H2,1-2H3,(H,29,31)(H,32,33)/t21-/m1/s1
InChIKeyULBDFUOKBRERIS-OAQYLSRUSA-N
MW485.49 g/mol
LogP4.87
Rot. Bonds10

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

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (PubChem CID 69496206) has the molecular formula C25H25F2N3O5 and a molecular weight of 485.49 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
PubChem CID69496206
Molecular FormulaC25H25F2N3O5
Molecular Weight485.49 g/mol
Exact Mass485.18
IUPAC Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCCC(=O)Nc1cc(Oc2nc(O[C@H](CC)C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H25F2N3O5/c1-3-21(25(32)33)35-24-20(27)12-19(26)23(30-24)34-18-10-16(9-17(11-18)29-22(31)4-2)15-7-5-6-14(8-15)13-28/h5-12,21H,3-4,13,28H2,1-2H3,(H,29,31)(H,32,33)/t21-/m1/s1
InChIKeyULBDFUOKBRERIS-OAQYLSRUSA-N
XLogP4.87
TPSA123.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid (CID 69496206) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid.
What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is CCC(=O)Nc1cc(Oc2nc(O[C@H](CC)C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.
What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
The InChIKey is ULBDFUOKBRERIS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25F2N3O5/c1-3-21(25(32)33)35-24-20(27)12-19(26)23(30-24)34-18-10-16(9-17(11-18)29-22(31)4-2)15-7-5-6-14(8-15)13-28/h5-12,21H,3-4,13,28H2,1-2H3,(H,29,31)(H,32,33)/t21-/m1/s1.
What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid has a molecular weight of 485.49 g/mol, XLogP of 4.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(propanoylamino)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid is sourced from PubChem (CID 69496206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).