3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide

C21H33N7O3 — CID 20957504

About 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide

3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 20957504) has the molecular formula C21H33N7O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

• Compound Name: 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide
• PubChem CID: 20957504
• Molecular Formula: C21H33N7O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.26
• IUPAC Name: 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide
• SMILES: CC(C)OCCCNC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12
• InChI: InChI=1S/C21H33N7O3/c1-16(2)31-15-5-12-23-20(29)10-9-19-25-24-18-8-7-17(26-28(18)19)22-11-4-14-27-13-3-6-21(27)30/h7-8,16H,3-6,9-15H2,1-2H3,(H,22,26)(H,23,29)
• InChIKey: QHQHKVDJDLQSRL-UHFFFAOYSA-N
• XLogP: 1.41
• TPSA: 113.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide?

The IUPAC name of 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide (CID 20957504) is 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide.

What is the SMILES notation for 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide?

The canonical SMILES for 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide is CC(C)OCCCNC(=O)CCc1nnc2ccc(NCCCN3CCCC3=O)nn12.

What is the InChIKey of 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide?

The InChIKey is QHQHKVDJDLQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O3/c1-16(2)31-15-5-12-23-20(29)10-9-19-25-24-18-8-7-17(26-28(18)19)22-11-4-14-27-13-3-6-21(27)30/h7-8,16H,3-6,9-15H2,1-2H3,(H,22,26)(H,23,29).

What are the key properties of 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide?

3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 431.54 g/mol, XLogP of 1.41, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 20957504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).