3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid

C44H41F5N4O4 — CID 175440334

IUPAC3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCc3cc(F)cc4nc5ccccc5cc34)nc(C)c2=O)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C44H41F5N4O4/c1-23(2)15-38(42(56)52-37(21-39(54)55)33-18-29(19-34(41(33)46)44(47,48)49)40-24(3)9-8-10-25(40)4)53-22-31(50-26(5)43(53)57)14-13-27-16-30(45)20-36-32(27)17-28-11-6-7-12-35(28)51-36/h6-12,16-20,22-23,37-38H,13-15,21H2,1-5H3,(H,52,56)(H,54,55)
InChIKeyOKRIZPSNTLOLQX-UHFFFAOYSA-N
MW784.83 g/mol
LogP9.54
Rot. Bonds12

About 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid

3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 175440334) has the molecular formula C44H41F5N4O4 and a molecular weight of 784.83 g/mol. Its IUPAC name is 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
PubChem CID175440334
Molecular FormulaC44H41F5N4O4
Molecular Weight784.83 g/mol
Exact Mass784.30
IUPAC Name3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid
SMILESCc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCc3cc(F)cc4nc5ccccc5cc34)nc(C)c2=O)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C44H41F5N4O4/c1-23(2)15-38(42(56)52-37(21-39(54)55)33-18-29(19-34(41(33)46)44(47,48)49)40-24(3)9-8-10-25(40)4)53-22-31(50-26(5)43(53)57)14-13-27-16-30(45)20-36-32(27)17-28-11-6-7-12-35(28)51-36/h6-12,16-20,22-23,37-38H,13-15,21H2,1-5H3,(H,52,56)(H,54,55)
InChIKeyOKRIZPSNTLOLQX-UHFFFAOYSA-N
XLogP9.54
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.83
LogP ≤ 59.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-aminoacetyl)amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
CID 46704417
(2S)-2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
CID 46704418
(2S)-2-[[2-[[(2S)-2-amino-3-(6-methylphenanthridin-8-yl)propanoyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
CID 46704419
(2S)-2-[[2-[[2-[[(2R)-2-amino-3-(6-methylphenanthridin-9-yl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-(6-methylphenanthridin-8-yl)propanoic acid
CID 46907491
US11116760, Example 125
CID 146566862
US11116760, Example 109
CID 146566969
US11116760, Example 123
CID 146566996
US11116760, Example 14
CID 146567012
US11116760, Example 111
CID 146567073
US11116760, Example 182
CID 146614409
US11116760, Example 184
CID 146614422
US11116760, Example 339
CID 146614454

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid (CID 175440334) is 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid is Cc1cccc(C)c1-c1cc(C(CC(=O)O)NC(=O)C(CC(C)C)n2cc(CCc3cc(F)cc4nc5ccccc5cc34)nc(C)c2=O)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is OKRIZPSNTLOLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41F5N4O4/c1-23(2)15-38(42(56)52-37(21-39(54)55)33-18-29(19-34(41(33)46)44(47,48)49)40-24(3)9-8-10-25(40)4)53-22-31(50-26(5)43(53)57)14-13-27-16-30(45)20-36-32(27)17-28-11-6-7-12-35(28)51-36/h6-12,16-20,22-23,37-38H,13-15,21H2,1-5H3,(H,52,56)(H,54,55).
What are the key properties of 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid?
3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 784.83 g/mol, XLogP of 9.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,6-dimethylphenyl)-2-fluoro-3-(trifluoromethyl)phenyl]-3-[[2-[5-[2-(3-fluoroacridin-1-yl)ethyl]-3-methyl-2-oxopyrazin-1-yl]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 175440334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).