1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide

C28H32N6O2 — CID 92889362

About 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide

1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide (PubChem CID 92889362) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
• PubChem CID: 92889362
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
• SMILES: COc1ccc(-c2nnc3ccc(N4CCC(C(=O)N[C@@H](C)CCc5ccccc5)CC4)nn23)cc1
• InChI: InChI=1S/C28H32N6O2/c1-20(8-9-21-6-4-3-5-7-21)29-28(35)23-16-18-33(19-17-23)26-15-14-25-30-31-27(34(25)32-26)22-10-12-24(36-2)13-11-22/h3-7,10-15,20,23H,8-9,16-19H2,1-2H3,(H,29,35)/t20-/m0/s1
• InChIKey: VBXHLLDIJVMRBG-FQEVSTJZSA-N
• XLogP: 4.15
• TPSA: 84.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide (CID 92889362) is 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide.

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

The canonical SMILES for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide is COc1ccc(-c2nnc3ccc(N4CCC(C(=O)N[C@@H](C)CCc5ccccc5)CC4)nn23)cc1.

What is the InChIKey of 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide?

The InChIKey is VBXHLLDIJVMRBG-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-20(8-9-21-6-4-3-5-7-21)29-28(35)23-16-18-33(19-17-23)26-15-14-25-30-31-27(34(25)32-26)22-10-12-24(36-2)13-11-22/h3-7,10-15,20,23H,8-9,16-19H2,1-2H3,(H,29,35)/t20-/m0/s1.

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

1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(4-methoxyphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 92889362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).