methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate

C26H20F3N5O2 — CID 126518206

IUPACmethyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCNc2cnc3c(-c4ccc(C#N)cc4)cccc3c2C(F)(F)F)nc1
InChIInChI=1S/C26H20F3N5O2/c1-36-25(35)18-9-10-22(33-14-18)32-12-11-31-21-15-34-24-19(17-7-5-16(13-30)6-8-17)3-2-4-20(24)23(21)26(27,28)29/h2-10,14-15,31H,11-12H2,1H3,(H,32,33)
InChIKeyAGSGYWWHOXKHCE-UHFFFAOYSA-N
MW491.47 g/mol
LogP5.50
Rot. Bonds7

About methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate

methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate (PubChem CID 126518206) has the molecular formula C26H20F3N5O2 and a molecular weight of 491.47 g/mol. Its IUPAC name is methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate
PubChem CID126518206
Molecular FormulaC26H20F3N5O2
Molecular Weight491.47 g/mol
Exact Mass491.16
IUPAC Namemethyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NCCNc2cnc3c(-c4ccc(C#N)cc4)cccc3c2C(F)(F)F)nc1
InChIInChI=1S/C26H20F3N5O2/c1-36-25(35)18-9-10-22(33-14-18)32-12-11-31-21-15-34-24-19(17-7-5-16(13-30)6-8-17)3-2-4-20(24)23(21)26(27,28)29/h2-10,14-15,31H,11-12H2,1H3,(H,32,33)
InChIKeyAGSGYWWHOXKHCE-UHFFFAOYSA-N
XLogP5.50
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.47
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate (CID 126518206) is methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate is COC(=O)c1ccc(NCCNc2cnc3c(-c4ccc(C#N)cc4)cccc3c2C(F)(F)F)nc1.
What is the InChIKey of methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
The InChIKey is AGSGYWWHOXKHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2/c1-36-25(35)18-9-10-22(33-14-18)32-12-11-31-21-15-34-24-19(17-7-5-16(13-30)6-8-17)3-2-4-20(24)23(21)26(27,28)29/h2-10,14-15,31H,11-12H2,1H3,(H,32,33).
What are the key properties of methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate?
methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[[8-(4-cyanophenyl)-4-(trifluoromethyl)quinolin-3-yl]amino]ethylamino]pyridine-3-carboxylate is sourced from PubChem (CID 126518206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).