[1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid

C17H22ClN7O4 — CID 87698938

About [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid

[1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 87698938) has the molecular formula C17H22ClN7O4 and a molecular weight of 423.86 g/mol. Its IUPAC name is [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid
• PubChem CID: 87698938
• Molecular Formula: C17H22ClN7O4
• Molecular Weight: 423.86 g/mol
• Exact Mass: 423.14
• IUPAC Name: [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid
• SMILES: CCn1c(-c2nonc2N)nc2c(Cl)nc(OCC(NC(=O)O)C(C)(C)C)cc21
• InChI: InChI=1S/C17H22ClN7O4/c1-5-25-8-6-10(28-7-9(17(2,3)4)20-16(26)27)21-13(18)11(8)22-15(25)12-14(19)24-29-23-12/h6,9,20H,5,7H2,1-4H3,(H2,19,24)(H,26,27)
• InChIKey: WANTZASHBLYGRQ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 154.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.86
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid?

The IUPAC name of [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid (CID 87698938) is [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid is CCn1c(-c2nonc2N)nc2c(Cl)nc(OCC(NC(=O)O)C(C)(C)C)cc21.

What is the InChIKey of [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid?

The InChIKey is WANTZASHBLYGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O4/c1-5-25-8-6-10(28-7-9(17(2,3)4)20-16(26)27)21-13(18)11(8)22-15(25)12-14(19)24-29-23-12/h6,9,20H,5,7H2,1-4H3,(H2,19,24)(H,26,27).

What are the key properties of [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid?

[1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 423.86 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-(4-amino-1,2,5-oxadiazol-3-yl)-4-chloro-1-ethylimidazo[4,5-c]pyridin-6-yl]oxy-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 87698938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).