(2R)-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 69496677

IUPAC(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCC[C@@H](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)/t23-/m1/s1
InChIKeyALPZEAFNBSUELT-HSZRJFAPSA-N
MW509.51 g/mol
LogP5.79
Rot. Bonds9

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

(2R)-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 69496677) has the molecular formula C27H25F2N3O5 and a molecular weight of 509.51 g/mol. Its IUPAC name is (2R)-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 Name(2R)-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 CID69496677
Molecular FormulaC27H25F2N3O5
Molecular Weight509.51 g/mol
Exact Mass509.18
IUPAC Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
SMILESCC[C@@H](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)/t23-/m1/s1
InChIKeyALPZEAFNBSUELT-HSZRJFAPSA-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 (2R)-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 (2R)-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 69496677) is (2R)-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 (2R)-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 (2R)-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 CC[C@@H](Oc1nc(Oc2cc(-c3cccc(CN)c3)cc(-c3c(C)noc3C)c2)c(F)cc1F)C(=O)O.
What is the InChIKey of (2R)-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-HSZRJFAPSA-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)/t23-/m1/s1.
What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid?
(2R)-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 (2R)-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 69496677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).