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

C26H22F3N3O4 — CID 67182987

IUPAC(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccc(F)cc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H22F3N3O4/c27-18-7-9-23-20(14-18)25(34)32(31-30-23)12-11-19(26(35)36)24(33)10-3-15-1-4-16(5-2-15)17-6-8-21(28)22(29)13-17/h1-2,4-9,13-14,19,24,33H,3,10-12H2,(H,35,36)/t19-,24+/m0/s1
InChIKeyPGKRTTXYGSUQGU-YADARESESA-N
MW497.47 g/mol
LogP3.96
Rot. Bonds9

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

(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (PubChem CID 67182987) has the molecular formula C26H22F3N3O4 and a molecular weight of 497.47 g/mol. Its IUPAC name is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
PubChem CID67182987
Molecular FormulaC26H22F3N3O4
Molecular Weight497.47 g/mol
Exact Mass497.16
IUPAC Name(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid
SMILESO=C(O)[C@@H](CCn1nnc2ccc(F)cc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C26H22F3N3O4/c27-18-7-9-23-20(14-18)25(34)32(31-30-23)12-11-19(26(35)36)24(33)10-3-15-1-4-16(5-2-15)17-6-8-21(28)22(29)13-17/h1-2,4-9,13-14,19,24,33H,3,10-12H2,(H,35,36)/t19-,24+/m0/s1
InChIKeyPGKRTTXYGSUQGU-YADARESESA-N
XLogP3.96
TPSA105.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The IUPAC name of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid (CID 67182987) is (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid.
What is the SMILES notation for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The canonical SMILES for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid is O=C(O)[C@@H](CCn1nnc2ccc(F)cc2c1=O)[C@H](O)CCc1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
The InChIKey is PGKRTTXYGSUQGU-YADARESESA-N. The full InChI is InChI=1S/C26H22F3N3O4/c27-18-7-9-23-20(14-18)25(34)32(31-30-23)12-11-19(26(35)36)24(33)10-3-15-1-4-16(5-2-15)17-6-8-21(28)22(29)13-17/h1-2,4-9,13-14,19,24,33H,3,10-12H2,(H,35,36)/t19-,24+/m0/s1.
What are the key properties of (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid?
(2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid has a molecular weight of 497.47 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-5-[4-(3,4-difluorophenyl)phenyl]-2-[2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 67182987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).