3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid

C24H25FN2O3 — CID 156880068

IUPAC3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)c(NC3CC(C(=O)O)C3)nc3cc(O)ccc23)ccc1F
InChIInChI=1S/C24H25FN2O3/c1-12(2)21-22(14-4-7-19(25)13(3)8-14)18-6-5-17(28)11-20(18)27-23(21)26-16-9-15(10-16)24(29)30/h4-8,11-12,15-16,28H,9-10H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyLLAZDKHJTJSUDU-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.45
Rot. Bonds5

About 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid

3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid (PubChem CID 156880068) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid
PubChem CID156880068
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)C)c(NC3CC(C(=O)O)C3)nc3cc(O)ccc23)ccc1F
InChIInChI=1S/C24H25FN2O3/c1-12(2)21-22(14-4-7-19(25)13(3)8-14)18-6-5-17(28)11-20(18)27-23(21)26-16-9-15(10-16)24(29)30/h4-8,11-12,15-16,28H,9-10H2,1-3H3,(H,26,27)(H,29,30)
InChIKeyLLAZDKHJTJSUDU-UHFFFAOYSA-N
XLogP5.45
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid (CID 156880068) is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid is Cc1cc(-c2c(C(C)C)c(NC3CC(C(=O)O)C3)nc3cc(O)ccc23)ccc1F.
What is the InChIKey of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is LLAZDKHJTJSUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-12(2)21-22(14-4-7-19(25)13(3)8-14)18-6-5-17(28)11-20(18)27-23(21)26-16-9-15(10-16)24(29)30/h4-8,11-12,15-16,28H,9-10H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 408.47 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156880068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).