1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane

C22H31ClN6O2 — CID 171632131

About 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane

1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane (PubChem CID 171632131) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane.

Molecular Properties

• Compound Name: 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane
• PubChem CID: 171632131
• Molecular Formula: C22H31ClN6O2
• Molecular Weight: 446.98 g/mol
• Exact Mass: 446.22
• IUPAC Name: 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane
• SMILES: CC.CC.O=C(CNc1nnc(-c2c[nH]c3c(Cl)nccc23)o1)N1CCC2(CC1)CC2
• InChI: InChI=1S/C18H19ClN6O2.2C2H6/c19-15-14-11(1-6-20-15)12(9-21-14)16-23-24-17(27-16)22-10-13(26)25-7-4-18(2-3-18)5-8-25;2*1-2/h1,6,9,21H,2-5,7-8,10H2,(H,22,24);2*1-2H3
• InChIKey: YIXWADPFYWCQOR-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.98
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane?

The IUPAC name of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane (CID 171632131) is 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane.

What is the SMILES notation for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane?

The canonical SMILES for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane is CC.CC.O=C(CNc1nnc(-c2c[nH]c3c(Cl)nccc23)o1)N1CCC2(CC1)CC2.

What is the InChIKey of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane?

The InChIKey is YIXWADPFYWCQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2.2C2H6/c19-15-14-11(1-6-20-15)12(9-21-14)16-23-24-17(27-16)22-10-13(26)25-7-4-18(2-3-18)5-8-25;2*1-2/h1,6,9,21H,2-5,7-8,10H2,(H,22,24);2*1-2H3.

What are the key properties of 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane?

1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane has a molecular weight of 446.98 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-azaspiro[2.5]octan-6-yl)-2-[[5-(7-chloro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1,3,4-oxadiazol-2-yl]amino]ethanone;ethane is sourced from PubChem (CID 171632131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).