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

C23H18ClFN4O2 — CID 70660022

IUPAC3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid
SMILESO=C(O)CCNc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C23H18ClFN4O2/c24-14-5-6-17(25)16(11-14)21-12-20(15-3-1-2-4-18(15)28-21)29-19-7-9-26-13-22(19)27-10-8-23(30)31/h1-7,9,11-13,27H,8,10H2,(H,30,31)(H,26,28,29)
InChIKeyTYLCHFOFDYGGAC-UHFFFAOYSA-N
MW436.87 g/mol
LogP5.72
Rot. Bonds7

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

3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid (PubChem CID 70660022) has the molecular formula C23H18ClFN4O2 and a molecular weight of 436.87 g/mol. Its IUPAC name is 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid
PubChem CID70660022
Molecular FormulaC23H18ClFN4O2
Molecular Weight436.87 g/mol
Exact Mass436.11
IUPAC Name3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid
SMILESO=C(O)CCNc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12
InChIInChI=1S/C23H18ClFN4O2/c24-14-5-6-17(25)16(11-14)21-12-20(15-3-1-2-4-18(15)28-21)29-19-7-9-26-13-22(19)27-10-8-23(30)31/h1-7,9,11-13,27H,8,10H2,(H,30,31)(H,26,28,29)
InChIKeyTYLCHFOFDYGGAC-UHFFFAOYSA-N
XLogP5.72
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.87
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid (CID 70660022) is 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid is O=C(O)CCNc1cnccc1Nc1cc(-c2cc(Cl)ccc2F)nc2ccccc12.
What is the InChIKey of 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid?
The InChIKey is TYLCHFOFDYGGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN4O2/c24-14-5-6-17(25)16(11-14)21-12-20(15-3-1-2-4-18(15)28-21)29-19-7-9-26-13-22(19)27-10-8-23(30)31/h1-7,9,11-13,27H,8,10H2,(H,30,31)(H,26,28,29).
What are the key properties of 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid?
3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid has a molecular weight of 436.87 g/mol, XLogP of 5.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-(5-chloro-2-fluorophenyl)quinolin-4-yl]amino]-3-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 70660022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).