2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid

C28H20Cl4N8O3 — CID 162750490

IUPAC2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1cc(-c2cn[nH]c2OCCNc2cc(-c3cn[nH]c3)nc3c(Cl)c(Cl)ccc23)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C28H20Cl4N8O3/c29-14-5-16-22(34-12-24(41)42)8-23(39-26(16)19(31)6-14)17-11-37-40-28(17)43-4-3-33-21-7-20(13-9-35-36-10-13)38-27-15(21)1-2-18(30)25(27)32/h1-2,5-11H,3-4,12H2,(H,33,38)(H,34,39)(H,35,36)(H,37,40)(H,41,42)
InChIKeyACDBYXMLIPOWFR-UHFFFAOYSA-N
MW658.33 g/mol
LogP7.16
Rot. Bonds10

About 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid

2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid (PubChem CID 162750490) has the molecular formula C28H20Cl4N8O3 and a molecular weight of 658.33 g/mol. Its IUPAC name is 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid
PubChem CID162750490
Molecular FormulaC28H20Cl4N8O3
Molecular Weight658.33 g/mol
Exact Mass656.04
IUPAC Name2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid
SMILESO=C(O)CNc1cc(-c2cn[nH]c2OCCNc2cc(-c3cn[nH]c3)nc3c(Cl)c(Cl)ccc23)nc2c(Cl)cc(Cl)cc12
InChIInChI=1S/C28H20Cl4N8O3/c29-14-5-16-22(34-12-24(41)42)8-23(39-26(16)19(31)6-14)17-11-37-40-28(17)43-4-3-33-21-7-20(13-9-35-36-10-13)38-27-15(21)1-2-18(30)25(27)32/h1-2,5-11H,3-4,12H2,(H,33,38)(H,34,39)(H,35,36)(H,37,40)(H,41,42)
InChIKeyACDBYXMLIPOWFR-UHFFFAOYSA-N
XLogP7.16
TPSA153.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.33
LogP ≤ 57.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid with MolForge

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Related Compounds

6-[[6,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]amino]hexanoic acid
CID 162750502
3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
CID 162751104
6,8-dichloro-N-hexyl-4-(1H-pyrazol-4-yl)quinolin-2-amine;ethane;formic acid
CID 162750139
7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
CID 162751331
2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
CID 162750466
6,8-dichloro-N-methyl-2-phenylquinolin-4-amine
CID 63481402
2-[[6-methyl-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethanesulfonamide
CID 174164061
(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
CID 167396117
2-[(5-chloroquinolin-8-yl)amino]acetic acid
CID 116783965
methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
CID 167396110
2-(2,5-dichlorophenoxy)-N-(1H-pyrazol-4-ylmethyl)acetamide
CID 60735799
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
CID 162750347

Frequently Asked Questions

What is the IUPAC name of 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid?
The IUPAC name of 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid (CID 162750490) is 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid.
What is the SMILES notation for 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid?
The canonical SMILES for 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid is O=C(O)CNc1cc(-c2cn[nH]c2OCCNc2cc(-c3cn[nH]c3)nc3c(Cl)c(Cl)ccc23)nc2c(Cl)cc(Cl)cc12.
What is the InChIKey of 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid?
The InChIKey is ACDBYXMLIPOWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20Cl4N8O3/c29-14-5-16-22(34-12-24(41)42)8-23(39-26(16)19(31)6-14)17-11-37-40-28(17)43-4-3-33-21-7-20(13-9-35-36-10-13)38-27-15(21)1-2-18(30)25(27)32/h1-2,5-11H,3-4,12H2,(H,33,38)(H,34,39)(H,35,36)(H,37,40)(H,41,42).
What are the key properties of 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid?
2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid has a molecular weight of 658.33 g/mol, XLogP of 7.16, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6,8-dichloro-2-[5-[2-[[7,8-dichloro-2-(1H-pyrazol-4-yl)quinolin-4-yl]amino]ethoxy]-1H-pyrazol-4-yl]quinolin-4-yl]amino]acetic acid is sourced from PubChem (CID 162750490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).