3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

C32H36FN3O2 — CID 23157582

IUPAC3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCc2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1
InChIInChI=1S/C32H36FN3O2/c1-32(2,3)30-20-28(17-13-23-7-5-4-6-8-23)36(35-30)22-25-11-9-24(10-12-25)21-34-27-16-14-26(29(33)19-27)15-18-31(37)38/h4-12,14,16,19-20,34H,13,15,17-18,21-22H2,1-3H3,(H,37,38)
InChIKeySHKHMYGVCZOJPC-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.78
Rot. Bonds11

About 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid

3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 23157582) has the molecular formula C32H36FN3O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID23157582
Molecular FormulaC32H36FN3O2
Molecular Weight513.66 g/mol
Exact Mass513.28
IUPAC Name3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCC(C)(C)c1cc(CCc2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1
InChIInChI=1S/C32H36FN3O2/c1-32(2,3)30-20-28(17-13-23-7-5-4-6-8-23)36(35-30)22-25-11-9-24(10-12-25)21-34-27-16-14-26(29(33)19-27)15-18-31(37)38/h4-12,14,16,19-20,34H,13,15,17-18,21-22H2,1-3H3,(H,37,38)
InChIKeySHKHMYGVCZOJPC-UHFFFAOYSA-N
XLogP6.78
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid with MolForge

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Related Compounds

CID 23647514
CID 23647514
CID 131814
CID 131814
CID 58071655
CID 58071655
CID 58071772
CID 58071772
CID 15725725
CID 15725725
CID 15725726
CID 15725726
CID 53346038
CID 53346038
CID 53346039
CID 53346039
CID 53346142
CID 53346142
CID 58071659
CID 58071659
CID 58071670
CID 58071670
CID 58071744
CID 58071744

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (CID 23157582) is 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is CC(C)(C)c1cc(CCc2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1.
What is the InChIKey of 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is SHKHMYGVCZOJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O2/c1-32(2,3)30-20-28(17-13-23-7-5-4-6-8-23)36(35-30)22-25-11-9-24(10-12-25)21-34-27-16-14-26(29(33)19-27)15-18-31(37)38/h4-12,14,16,19-20,34H,13,15,17-18,21-22H2,1-3H3,(H,37,38).
What are the key properties of 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 513.66 g/mol, XLogP of 6.78, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[3-tert-butyl-5-(2-phenylethyl)pyrazol-1-yl]methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 23157582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).