(3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

C18H21N7O — CID 39047918

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

(3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (PubChem CID 39047918) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is (3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• PubChem CID: 39047918
• Molecular Formula: C18H21N7O
• Molecular Weight: 351.41 g/mol
• Exact Mass: 351.18
• IUPAC Name: (3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• SMILES: Cc1nnc2ccc(N3CCC[C@H](C(=O)NCc4cccnc4)C3)nn12
• InChI: InChI=1S/C18H21N7O/c1-13-21-22-16-6-7-17(23-25(13)16)24-9-3-5-15(12-24)18(26)20-11-14-4-2-8-19-10-14/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,20,26)/t15-/m0/s1
• InChIKey: LGDVMDKGNUSEJC-HNNXBMFYSA-N
• XLogP: 1.36
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	351.41
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide (CID 39047918) is (3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide.

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

The canonical SMILES for (3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is Cc1nnc2ccc(N3CCC[C@H](C(=O)NCc4cccnc4)C3)nn12.

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

The InChIKey is LGDVMDKGNUSEJC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-13-21-22-16-6-7-17(23-25(13)16)24-9-3-5-15(12-24)18(26)20-11-14-4-2-8-19-10-14/h2,4,6-8,10,15H,3,5,9,11-12H2,1H3,(H,20,26)/t15-/m0/s1.

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

(3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 39047918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).