3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid

C30H32FN3O4 — CID 23157681

IUPAC3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCOc1cc(COc2cc(C)c(-c3cccc(CNc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n(C)n1
InChIInChI=1S/C30H32FN3O4/c1-19-12-26(38-18-25-16-28(37-4)33-34(25)3)13-20(2)30(19)23-7-5-6-21(14-23)17-32-24-10-8-22(27(31)15-24)9-11-29(35)36/h5-8,10,12-16,32H,9,11,17-18H2,1-4H3,(H,35,36)
InChIKeySGMVKIOMKAAQOX-UHFFFAOYSA-N
MW517.60 g/mol
LogP6.06
Rot. Bonds11

About 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid (PubChem CID 23157681) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid
PubChem CID23157681
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Name3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCOc1cc(COc2cc(C)c(-c3cccc(CNc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n(C)n1
InChIInChI=1S/C30H32FN3O4/c1-19-12-26(38-18-25-16-28(37-4)33-34(25)3)13-20(2)30(19)23-7-5-6-21(14-23)17-32-24-10-8-22(27(31)15-24)9-11-29(35)36/h5-8,10,12-16,32H,9,11,17-18H2,1-4H3,(H,35,36)
InChIKeySGMVKIOMKAAQOX-UHFFFAOYSA-N
XLogP6.06
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid (CID 23157681) is 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid is COc1cc(COc2cc(C)c(-c3cccc(CNc4ccc(CCC(=O)O)c(F)c4)c3)c(C)c2)n(C)n1.
What is the InChIKey of 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is SGMVKIOMKAAQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O4/c1-19-12-26(38-18-25-16-28(37-4)33-34(25)3)13-20(2)30(19)23-7-5-6-21(14-23)17-32-24-10-8-22(27(31)15-24)9-11-29(35)36/h5-8,10,12-16,32H,9,11,17-18H2,1-4H3,(H,35,36).
What are the key properties of 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 517.60 g/mol, XLogP of 6.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[3-[4-[(3-methoxy-1-methylpyrazol-5-yl)methoxy]-2,6-dimethylphenyl]phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 23157681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).