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

C30H32FN3O2 — CID 23157506

IUPAC3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCC(C)(C)c1cc(-c2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1
InChIInChI=1S/C30H32FN3O2/c1-30(2,3)28-18-27(24-7-5-4-6-8-24)34(33-28)20-22-11-9-21(10-12-22)19-32-25-15-13-23(26(31)17-25)14-16-29(35)36/h4-13,15,17-18,32H,14,16,19-20H2,1-3H3,(H,35,36)
InChIKeyOJTQDUMBBHBTCB-UHFFFAOYSA-N
MW485.60 g/mol
LogP6.66
Rot. Bonds9

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

3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (PubChem CID 23157506) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
PubChem CID23157506
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
SMILESCC(C)(C)c1cc(-c2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1
InChIInChI=1S/C30H32FN3O2/c1-30(2,3)28-18-27(24-7-5-4-6-8-24)34(33-28)20-22-11-9-21(10-12-22)19-32-25-15-13-23(26(31)17-25)14-16-29(35)36/h4-13,15,17-18,32H,14,16,19-20H2,1-3H3,(H,35,36)
InChIKeyOJTQDUMBBHBTCB-UHFFFAOYSA-N
XLogP6.66
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647514
3,4,5-Triphenyl-1H-pyrazole-1-nonanoic acid
CID 131814
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
methyl 3,4,5-triphenyl-lH-pyrazol-1-nonanoate
CID 15725722
8-(3,4,5-Triphenylpyrazol-1-yl)octanoic acid
CID 15725725
3,4,5-triphenyl-1H-pyrazole-1-decanoic acid
CID 15725726
2-[5-Methyl-3-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 53346038
2-[3,5-Diphenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 53346039
2-[1-[[4-(Benzylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 53346142
2-[3-Methyl-5-phenyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071659
3-[3,5-Dimethyl-1-[[4-(3-phenylpropanoylamino)phenyl]methyl]pyrazol-4-yl]propanoic acid
CID 58071670

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid (CID 23157506) is 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is CC(C)(C)c1cc(-c2ccccc2)n(Cc2ccc(CNc3ccc(CCC(=O)O)c(F)c3)cc2)n1.
What is the InChIKey of 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
The InChIKey is OJTQDUMBBHBTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-30(2,3)28-18-27(24-7-5-4-6-8-24)34(33-28)20-22-11-9-21(10-12-22)19-32-25-15-13-23(26(31)17-25)14-16-29(35)36/h4-13,15,17-18,32H,14,16,19-20H2,1-3H3,(H,35,36).
What are the key properties of 3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid?
3-[4-[[4-[(3-tert-butyl-5-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid has a molecular weight of 485.60 g/mol, XLogP of 6.66, 9 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-phenylpyrazol-1-yl)methyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 23157506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).