2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium

C50H46F3N11O4+2 — CID 91122182

About 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium

2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium (PubChem CID 91122182) has the molecular formula C50H46F3N11O4+2 and a molecular weight of 921.99 g/mol. Its IUPAC name is 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium.

Molecular Properties

• Compound Name: 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium
• PubChem CID: 91122182
• Molecular Formula: C50H46F3N11O4+2
• Molecular Weight: 921.99 g/mol
• Exact Mass: 921.37
• IUPAC Name: 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium
• SMILES: COc1ccc(-c2ccc[n+]3c2nc(Nc2ccc(C(=O)NC4CC4)c(C(F)(F)F)c2)n3[N+](C)=CCc2ccc(-c3cccn4nc(Nc5ccc(C(=O)NC6CC6)c(OC)c5)nc34)cc2)cc1
• InChI: InChI=1S/C50H44F3N11O4/c1-61(27-24-30-8-10-31(11-9-30)38-6-4-25-62-44(38)58-48(60-62)56-36-19-23-41(43(29-36)68-3)47(66)55-34-16-17-34)64-49(59-45-39(7-5-26-63(45)64)32-12-20-37(67-2)21-13-32)57-35-18-22-40(42(28-35)50(51,52)53)46(65)54-33-14-15-33/h4-13,18-23,25-29,33-34H,14-17,24H2,1-3H3,(H2-,54,55,56,60,65,66)/p+2
• InChIKey: LIQJJYZQFNIEBT-UHFFFAOYSA-P
• XLogP: 8.02
• TPSA: 155.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	921.99
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium?

The IUPAC name of 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium (CID 91122182) is 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium.

What is the SMILES notation for 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium?

The canonical SMILES for 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium is COc1ccc(-c2ccc[n+]3c2nc(Nc2ccc(C(=O)NC4CC4)c(C(F)(F)F)c2)n3[N+](C)=CCc2ccc(-c3cccn4nc(Nc5ccc(C(=O)NC6CC6)c(OC)c5)nc34)cc2)cc1.

What is the InChIKey of 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium?

The InChIKey is LIQJJYZQFNIEBT-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H44F3N11O4/c1-61(27-24-30-8-10-31(11-9-30)38-6-4-25-62-44(38)58-48(60-62)56-36-19-23-41(43(29-36)68-3)47(66)55-34-16-17-34)64-49(59-45-39(7-5-26-63(45)64)32-12-20-37(67-2)21-13-32)57-35-18-22-40(42(28-35)50(51,52)53)46(65)54-33-14-15-33/h4-13,18-23,25-29,33-34H,14-17,24H2,1-3H3,(H2-,54,55,56,60,65,66)/p+2.

What are the key properties of 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium?

2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium has a molecular weight of 921.99 g/mol, XLogP of 8.02, 15 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-(cyclopropylcarbamoyl)-3-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]ethylidene-[2-[4-(cyclopropylcarbamoyl)-3-(trifluoromethyl)anilino]-8-(4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-4-ium-3-yl]-methylazanium is sourced from PubChem (CID 91122182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).