N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide

C33H27FN6O3 — CID 123476069

About N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide

N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide (PubChem CID 123476069) has the molecular formula C33H27FN6O3 and a molecular weight of 574.62 g/mol. Its IUPAC name is N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide
• PubChem CID: 123476069
• Molecular Formula: C33H27FN6O3
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.21
• IUPAC Name: N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide
• SMILES: C#CC(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCC5)cc4OC)nn3c2)cc1)c1ccc(F)cc1
• InChI: InChI=1S/C33H27FN6O3/c1-3-27(22-5-11-25(34)12-6-22)31(41)35-26-13-7-21(8-14-26)24-10-16-30-37-33(38-40(30)20-24)36-28-15-9-23(19-29(28)43-2)32(42)39-17-4-18-39/h1,5-16,19-20,27H,4,17-18H2,2H3,(H,35,41)(H,36,38)
• InChIKey: FBISATSVYULINO-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 100.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide?

The IUPAC name of N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide (CID 123476069) is N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide.

What is the SMILES notation for N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide?

The canonical SMILES for N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide is C#CC(C(=O)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CCC5)cc4OC)nn3c2)cc1)c1ccc(F)cc1.

What is the InChIKey of N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide?

The InChIKey is FBISATSVYULINO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27FN6O3/c1-3-27(22-5-11-25(34)12-6-22)31(41)35-26-13-7-21(8-14-26)24-10-16-30-37-33(38-40(30)20-24)36-28-15-9-23(19-29(28)43-2)32(42)39-17-4-18-39/h1,5-16,19-20,27H,4,17-18H2,2H3,(H,35,41)(H,36,38).

What are the key properties of N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide?

N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide has a molecular weight of 574.62 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]-2-(4-fluorophenyl)but-3-ynamide is sourced from PubChem (CID 123476069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).