3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid

C23H18ClFN4O2 — CID 70660190

IUPAC3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid
SMILESNc1cnccc1N(CCC(=O)O)c1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C23H18ClFN4O2/c24-14-5-6-17(25)16(11-14)20-12-22(15-3-1-2-4-19(15)28-20)29(10-8-23(30)31)21-7-9-27-13-18(21)26/h1-7,9,11-13H,8,10,26H2,(H,30,31)
InChIKeyYPENRFKRGFGROB-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.28
Rot. Bonds6

About 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid

3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid (PubChem CID 70660190) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid
PubChem CID70660190
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid
SMILESNc1cnccc1N(CCC(=O)O)c1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C23H18ClFN4O2/c24-14-5-6-17(25)16(11-14)20-12-22(15-3-1-2-4-19(15)28-20)29(10-8-23(30)31)21-7-9-27-13-18(21)26/h1-7,9,11-13H,8,10,26H2,(H,30,31)
InChIKeyYPENRFKRGFGROB-UHFFFAOYSA-N
XLogP5.28
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid?
The IUPAC name of 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid (CID 70660190) is 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid?
The canonical SMILES for 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid is Nc1cnccc1N(CCC(=O)O)c1cc(-c2cc(Cl)ccc2F)nc2ccccc12.
What is the InChIKey of 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid?
The InChIKey is YPENRFKRGFGROB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c24-14-5-6-17(25)16(11-14)20-12-22(15-3-1-2-4-19(15)28-20)29(10-8-23(30)31)21-7-9-27-13-18(21)26/h1-7,9,11-13H,8,10,26H2,(H,30,31).
What are the key properties of 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid?
3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid has a molecular weight of 436.87 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-pyridinyl)-[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]propanoic acid is sourced from PubChem (CID 70660190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).