1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C22H27N7O2 — CID 20881419

About 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 20881419) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• PubChem CID: 20881419
• Molecular Formula: C22H27N7O2
• Molecular Weight: 421.51 g/mol
• Exact Mass: 421.22
• IUPAC Name: 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C(N)=O)CC4)nn23)cc1C
• InChI: InChI=1S/C22H27N7O2/c1-14-3-4-17(13-15(14)2)24-21(30)8-7-19-26-25-18-5-6-20(27-29(18)19)28-11-9-16(10-12-28)22(23)31/h3-6,13,16H,7-12H2,1-2H3,(H2,23,31)(H,24,30)
• InChIKey: QEWFREUATHBGNQ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 118.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.51
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The IUPAC name of 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 20881419) is 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The canonical SMILES for 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is Cc1ccc(NC(=O)CCc2nnc3ccc(N4CCC(C(N)=O)CC4)nn23)cc1C.

What is the InChIKey of 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

The InChIKey is QEWFREUATHBGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O2/c1-14-3-4-17(13-15(14)2)24-21(30)8-7-19-26-25-18-5-6-20(27-29(18)19)28-11-9-16(10-12-28)22(23)31/h3-6,13,16H,7-12H2,1-2H3,(H2,23,31)(H,24,30).

What are the key properties of 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?

1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 421.51 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[3-(3,4-dimethylanilino)-3-oxopropyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 20881419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).