[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone

C24H24ClF2N7O2 — CID 155707962

About [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone

[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone (PubChem CID 155707962) has the molecular formula C24H24ClF2N7O2 and a molecular weight of 515.95 g/mol. Its IUPAC name is [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone.

Molecular Properties

• Compound Name: [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone
• PubChem CID: 155707962
• Molecular Formula: C24H24ClF2N7O2
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.16
• IUPAC Name: [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone
• SMILES: CC(C)(C)Cn1ncc(-c2c(F)cc(C(=O)N3CCN(c4nc5nc(Cl)ccc5o4)CC3)cc2F)n1
• InChI: InChI=1S/C24H24ClF2N7O2/c1-24(2,3)13-34-28-12-17(31-34)20-15(26)10-14(11-16(20)27)22(35)32-6-8-33(9-7-32)23-30-21-18(36-23)4-5-19(25)29-21/h4-5,10-12H,6-9,13H2,1-3H3
• InChIKey: LVAWCOXXRHFIOZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 93.18 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone?

The IUPAC name of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone (CID 155707962) is [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone.

What is the SMILES notation for [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone?

The canonical SMILES for [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone is CC(C)(C)Cn1ncc(-c2c(F)cc(C(=O)N3CCN(c4nc5nc(Cl)ccc5o4)CC3)cc2F)n1.

What is the InChIKey of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone?

The InChIKey is LVAWCOXXRHFIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF2N7O2/c1-24(2,3)13-34-28-12-17(31-34)20-15(26)10-14(11-16(20)27)22(35)32-6-8-33(9-7-32)23-30-21-18(36-23)4-5-19(25)29-21/h4-5,10-12H,6-9,13H2,1-3H3.

What are the key properties of [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone?

[4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone has a molecular weight of 515.95 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(5-chloro-[1,3]oxazolo[4,5-b]pyridin-2-yl)piperazin-1-yl]-[4-[2-(2,2-dimethylpropyl)triazol-4-yl]-3,5-difluorophenyl]methanone is sourced from PubChem (CID 155707962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).