4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

C67H52F6N14O6 — CID 162586790

About 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid

4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (PubChem CID 162586790) has the molecular formula C67H52F6N14O6 and a molecular weight of 1263.23 g/mol. Its IUPAC name is 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
• PubChem CID: 162586790
• Molecular Formula: C67H52F6N14O6
• Molecular Weight: 1263.23 g/mol
• Exact Mass: 1262.41
• IUPAC Name: 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
• SMILES: Cc1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cc(C2CN(CCCNC(=O)c3ccc(Nc4nc5c(-c6cccc(C(F)(F)F)c6)cccn5n4)cc3)CC(c3ccc(-c4cccc(C(F)(F)F)c4)c4nc(Nc5ccc(C(=O)O)cc5)nn34)O2)c1
• InChI: InChI=1S/C67H52F6N14O6/c1-38-31-44(52-12-5-30-86-58(52)79-64(82-86)76-49-21-15-40(16-22-49)61(89)90)33-45(32-38)55-36-84(28-6-27-74-60(88)39-13-19-48(20-14-39)75-63-78-57-51(11-4-29-85(57)81-63)42-7-2-9-46(34-42)66(68,69)70)37-56(93-55)54-26-25-53(43-8-3-10-47(35-43)67(71,72)73)59-80-65(83-87(54)59)77-50-23-17-41(18-24-50)62(91)92/h2-5,7-26,29-35,55-56H,6,27-28,36-37H2,1H3,(H,74,88)(H,75,81)(H,76,82)(H,77,83)(H,89,90)(H,91,92)
• InChIKey: SDANSLZPCQMQCS-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 242.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1263.23
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid (CID 162586790) is 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is Cc1cc(-c2cccn3nc(Nc4ccc(C(=O)O)cc4)nc23)cc(C2CN(CCCNC(=O)c3ccc(Nc4nc5c(-c6cccc(C(F)(F)F)c6)cccn5n4)cc3)CC(c3ccc(-c4cccc(C(F)(F)F)c4)c4nc(Nc5ccc(C(=O)O)cc5)nn34)O2)c1.

What is the InChIKey of 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

The InChIKey is SDANSLZPCQMQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H52F6N14O6/c1-38-31-44(52-12-5-30-86-58(52)79-64(82-86)76-49-21-15-40(16-22-49)61(89)90)33-45(32-38)55-36-84(28-6-27-74-60(88)39-13-19-48(20-14-39)75-63-78-57-51(11-4-29-85(57)81-63)42-7-2-9-46(34-42)66(68,69)70)37-56(93-55)54-26-25-53(43-8-3-10-47(35-43)67(71,72)73)59-80-65(83-87(54)59)77-50-23-17-41(18-24-50)62(91)92/h2-5,7-26,29-35,55-56H,6,27-28,36-37H2,1H3,(H,74,88)(H,75,81)(H,76,82)(H,77,83)(H,89,90)(H,91,92).

What are the key properties of 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid?

4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid has a molecular weight of 1263.23 g/mol, XLogP of 13.72, 18 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[8-[3-[6-[2-(4-carboxyanilino)-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-4-[3-[[4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoyl]amino]propyl]morpholin-2-yl]-5-methylphenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid is sourced from PubChem (CID 162586790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).