(2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H27FN2O3 — CID 70823955

IUPAC(2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=CC[C@@](F)(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c2ncccc21
InChIInChI=1S/C26H27FN2O3/c1-15-12-13-26(27,23-17(15)10-8-14-28-23)21-18-9-6-7-11-19(18)29-16(2)20(21)22(24(30)31)32-25(3,4)5/h6-12,14,22H,13H2,1-5H3,(H,30,31)/t22-,26+/m0/s1
InChIKeyCNHPRJUNHSDQCE-BKMJKUGQSA-N
MW434.51 g/mol
LogP5.90
Rot. Bonds4

About (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 70823955) has the molecular formula C26H27FN2O3 and a molecular weight of 434.51 g/mol. Its IUPAC name is (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID70823955
Molecular FormulaC26H27FN2O3
Molecular Weight434.51 g/mol
Exact Mass434.20
IUPAC Name(2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC1=CC[C@@](F)(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c2ncccc21
InChIInChI=1S/C26H27FN2O3/c1-15-12-13-26(27,23-17(15)10-8-14-28-23)21-18-9-6-7-11-19(18)29-16(2)20(21)22(24(30)31)32-25(3,4)5/h6-12,14,22H,13H2,1-5H3,(H,30,31)/t22-,26+/m0/s1
InChIKeyCNHPRJUNHSDQCE-BKMJKUGQSA-N
XLogP5.90
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic 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)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 70823955) is (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1=CC[C@@](F)(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3ccccc23)c2ncccc21.
What is the InChIKey of (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is CNHPRJUNHSDQCE-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H27FN2O3/c1-15-12-13-26(27,23-17(15)10-8-14-28-23)21-18-9-6-7-11-19(18)29-16(2)20(21)22(24(30)31)32-25(3,4)5/h6-12,14,22H,13H2,1-5H3,(H,30,31)/t22-,26+/m0/s1.
What are the key properties of (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 434.51 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(8R)-8-fluoro-5-methyl-7H-quinolin-8-yl]-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 70823955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).