N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide

C54H36F2N12O2 — CID 123582492

About N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide

N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide (PubChem CID 123582492) has the molecular formula C54H36F2N12O2 and a molecular weight of 922.96 g/mol. Its IUPAC name is N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide.

Molecular Properties

• Compound Name: N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide
• PubChem CID: 123582492
• Molecular Formula: C54H36F2N12O2
• Molecular Weight: 922.96 g/mol
• Exact Mass: 922.31
• IUPAC Name: N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide
• SMILES: N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4cccc(F)c4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccccc7C#N)nn6c5)cc4)c4ccccc4F)cc3)cn2n1
• InChI: InChI=1S/C54H36F2N12O2/c55-40-11-7-10-35(28-40)49(51(69)59-41-22-16-33(17-23-41)38-20-26-47-63-53(65-67(47)31-38)61-45-14-5-1-8-36(45)29-57)50(43-12-3-4-13-44(43)56)52(70)60-42-24-18-34(19-25-42)39-21-27-48-64-54(66-68(48)32-39)62-46-15-6-2-9-37(46)30-58/h1-28,31-32,49-50H,(H,59,69)(H,60,70)(H,61,65)(H,62,66)
• InChIKey: OABSVJTWKWEVDF-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 190.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	922.96
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide?

The IUPAC name of N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide (CID 123582492) is N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide.

What is the SMILES notation for N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide?

The canonical SMILES for N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide is N#Cc1ccccc1Nc1nc2ccc(-c3ccc(NC(=O)C(c4cccc(F)c4)C(C(=O)Nc4ccc(-c5ccc6nc(Nc7ccccc7C#N)nn6c5)cc4)c4ccccc4F)cc3)cn2n1.

What is the InChIKey of N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide?

The InChIKey is OABSVJTWKWEVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36F2N12O2/c55-40-11-7-10-35(28-40)49(51(69)59-41-22-16-33(17-23-41)38-20-26-47-63-53(65-67(47)31-38)61-45-14-5-1-8-36(45)29-57)50(43-12-3-4-13-44(43)56)52(70)60-42-24-18-34(19-25-42)39-21-27-48-64-54(66-68(48)32-39)62-46-15-6-2-9-37(46)30-58/h1-28,31-32,49-50H,(H,59,69)(H,60,70)(H,61,65)(H,62,66).

What are the key properties of N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide?

N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide has a molecular weight of 922.96 g/mol, XLogP of 10.76, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[4-[2-(2-cyanoanilino)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(2-fluorophenyl)-3-(3-fluorophenyl)butanediamide is sourced from PubChem (CID 123582492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).