3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid

C30H32FN3O3 — CID 143103967

IUPAC3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCC(C)c1cc(COc2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1
InChIInChI=1S/C30H32FN3O3/c1-21(2)29-17-26(20-37-27-6-4-3-5-7-27)34(33-29)19-23-10-8-22(9-11-23)18-32-25-14-12-24(28(31)16-25)13-15-30(35)36/h3-12,14,16-17,21,32H,13,15,18-20H2,1-2H3,(H,35,36)
InChIKeySBEULSRTVKXOAT-UHFFFAOYSA-N
MW501.60 g/mol
LogP6.40
Rot. Bonds12

About 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid

3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid (PubChem CID 143103967) has the molecular formula C30H32FN3O3 and a molecular weight of 501.60 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
PubChem CID143103967
Molecular FormulaC30H32FN3O3
Molecular Weight501.60 g/mol
Exact Mass501.24
IUPAC Name3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCC(C)c1cc(COc2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1
InChIInChI=1S/C30H32FN3O3/c1-21(2)29-17-26(20-37-27-6-4-3-5-7-27)34(33-29)19-23-10-8-22(9-11-23)18-32-25-14-12-24(28(31)16-25)13-15-30(35)36/h3-12,14,16-17,21,32H,13,15,18-20H2,1-2H3,(H,35,36)
InChIKeySBEULSRTVKXOAT-UHFFFAOYSA-N
XLogP6.40
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid (CID 143103967) is 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid is CC(C)c1cc(COc2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1.
What is the InChIKey of 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is SBEULSRTVKXOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O3/c1-21(2)29-17-26(20-37-27-6-4-3-5-7-27)34(33-29)19-23-10-8-22(9-11-23)18-32-25-14-12-24(28(31)16-25)13-15-30(35)36/h3-12,14,16-17,21,32H,13,15,18-20H2,1-2H3,(H,35,36).
What are the key properties of 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid?
3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 501.60 g/mol, XLogP of 6.40, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[4-[[5-(phenoxymethyl)-3-propan-2-ylpyrazol-1-yl]methyl]phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 143103967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).