(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid

C27H24F3N3O4 — CID 67181497

IUPAC(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C27H24F3N3O4/c1-15-2-6-18(12-21(15)28)17-7-3-16(4-8-17)5-9-25(34)19(27(36)37)10-11-33-26(35)20-13-22(29)23(30)14-24(20)31-32-33/h2-4,6-8,12-14,19,25,34H,5,9-11H2,1H3,(H,36,37)/t19-,25+/m0/s1
InChIKeyIZHYLWDEPPXDFI-UQBPGWFLSA-N
MW511.50 g/mol
LogP4.27
Rot. Bonds9

About (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid

(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 67181497) has the molecular formula C27H24F3N3O4 and a molecular weight of 511.50 g/mol. Its IUPAC name is (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid
PubChem CID67181497
Molecular FormulaC27H24F3N3O4
Molecular Weight511.50 g/mol
Exact Mass511.17
IUPAC Name(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid
SMILESCc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)cc2)cc1F
InChIInChI=1S/C27H24F3N3O4/c1-15-2-6-18(12-21(15)28)17-7-3-16(4-8-17)5-9-25(34)19(27(36)37)10-11-33-26(35)20-13-22(29)23(30)14-24(20)31-32-33/h2-4,6-8,12-14,19,25,34H,5,9-11H2,1H3,(H,36,37)/t19-,25+/m0/s1
InChIKeyIZHYLWDEPPXDFI-UQBPGWFLSA-N
XLogP4.27
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid (CID 67181497) is (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid is Cc1ccc(-c2ccc(CC[C@@H](O)[C@H](CCn3nnc4cc(F)c(F)cc4c3=O)C(=O)O)cc2)cc1F.
What is the InChIKey of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is IZHYLWDEPPXDFI-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H24F3N3O4/c1-15-2-6-18(12-21(15)28)17-7-3-16(4-8-17)5-9-25(34)19(27(36)37)10-11-33-26(35)20-13-22(29)23(30)14-24(20)31-32-33/h2-4,6-8,12-14,19,25,34H,5,9-11H2,1H3,(H,36,37)/t19-,25+/m0/s1.
What are the key properties of (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid?
(2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 511.50 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[2-(6,7-difluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-5-[4-(3-fluoro-4-methylphenyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67181497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).