2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

C30H25FN6O4 — CID 70650592

About 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide

2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (PubChem CID 70650592) has the molecular formula C30H25FN6O4 and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
• PubChem CID: 70650592
• Molecular Formula: C30H25FN6O4
• Molecular Weight: 552.57 g/mol
• Exact Mass: 552.19
• IUPAC Name: 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide
• SMILES: O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC(O)C5)cc4O)nn3c2)cc1
• InChI: InChI=1S/C30H25FN6O4/c31-22-7-1-18(2-8-22)13-28(40)32-23-9-3-19(4-10-23)21-6-12-27-34-30(35-37(27)15-21)33-25-11-5-20(14-26(25)39)29(41)36-16-24(38)17-36/h1-12,14-15,24,38-39H,13,16-17H2,(H,32,40)(H,33,35)
• InChIKey: MRZQSUVARFWVSW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 132.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The IUPAC name of 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide (CID 70650592) is 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The canonical SMILES for 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is O=C(Cc1ccc(F)cc1)Nc1ccc(-c2ccc3nc(Nc4ccc(C(=O)N5CC(O)C5)cc4O)nn3c2)cc1.

What is the InChIKey of 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

The InChIKey is MRZQSUVARFWVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O4/c31-22-7-1-18(2-8-22)13-28(40)32-23-9-3-19(4-10-23)21-6-12-27-34-30(35-37(27)15-21)33-25-11-5-20(14-26(25)39)29(41)36-16-24(38)17-36/h1-12,14-15,24,38-39H,13,16-17H2,(H,32,40)(H,33,35).

What are the key properties of 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide?

2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide has a molecular weight of 552.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-[4-[2-[2-hydroxy-4-(3-hydroxyazetidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]phenyl]acetamide is sourced from PubChem (CID 70650592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).