1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid

C30H26FN3O3 — CID 11504190

IUPAC1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)O)CCCC3)c2C#N)cc1
InChIInChI=1S/C30H26FN3O3/c1-2-37-26-8-4-3-7-22(26)19-9-11-20(12-10-19)27-24(18-32)28(23-17-21(31)13-14-25(23)33-27)34-30(29(35)36)15-5-6-16-30/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,33,34)(H,35,36)
InChIKeyAPVYAJFJTFKTEH-UHFFFAOYSA-N
MW495.55 g/mol
LogP6.79
Rot. Bonds7

About 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid

1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid (PubChem CID 11504190) has the molecular formula C30H26FN3O3 and a molecular weight of 495.55 g/mol. Its IUPAC name is 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid
PubChem CID11504190
Molecular FormulaC30H26FN3O3
Molecular Weight495.55 g/mol
Exact Mass495.20
IUPAC Name1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid
SMILESCCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)O)CCCC3)c2C#N)cc1
InChIInChI=1S/C30H26FN3O3/c1-2-37-26-8-4-3-7-22(26)19-9-11-20(12-10-19)27-24(18-32)28(23-17-21(31)13-14-25(23)33-27)34-30(29(35)36)15-5-6-16-30/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,33,34)(H,35,36)
InChIKeyAPVYAJFJTFKTEH-UHFFFAOYSA-N
XLogP6.79
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.55
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid (CID 11504190) is 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid is CCOc1ccccc1-c1ccc(-c2nc3ccc(F)cc3c(NC3(C(=O)O)CCCC3)c2C#N)cc1.
What is the InChIKey of 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is APVYAJFJTFKTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O3/c1-2-37-26-8-4-3-7-22(26)19-9-11-20(12-10-19)27-24(18-32)28(23-17-21(31)13-14-25(23)33-27)34-30(29(35)36)15-5-6-16-30/h3-4,7-14,17H,2,5-6,15-16H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid?
1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 495.55 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-cyano-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoroquinolin-4-yl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 11504190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).