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

C26H25FN2O3 — CID 59613697

IUPAC(2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2ccccc2c(-c2c(F)cc(C)c3cccnc23)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H25FN2O3/c1-14-13-18(27)22(23-16(14)10-8-12-28-23)21-17-9-6-7-11-19(17)29-15(2)20(21)24(25(30)31)32-26(3,4)5/h6-13,24H,1-5H3,(H,30,31)/t24-/m0/s1
InChIKeyQVBRDGXDGGSTCS-DEOSSOPVSA-N
MW432.50 g/mol
LogP6.15
Rot. Bonds4

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

(2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 59613697) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID59613697
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name(2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2ccccc2c(-c2c(F)cc(C)c3cccnc23)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H25FN2O3/c1-14-13-18(27)22(23-16(14)10-8-12-28-23)21-17-9-6-7-11-19(17)29-15(2)20(21)24(25(30)31)32-26(3,4)5/h6-13,24H,1-5H3,(H,30,31)/t24-/m0/s1
InChIKeyQVBRDGXDGGSTCS-DEOSSOPVSA-N
XLogP6.15
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 59613697) is (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2ccccc2c(-c2c(F)cc(C)c3cccnc23)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is QVBRDGXDGGSTCS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25FN2O3/c1-14-13-18(27)22(23-16(14)10-8-12-28-23)21-17-9-6-7-11-19(17)29-15(2)20(21)24(25(30)31)32-26(3,4)5/h6-13,24H,1-5H3,(H,30,31)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 432.50 g/mol, XLogP of 6.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(7-fluoro-5-methylquinolin-8-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 59613697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).