[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C21H21F3N8O — CID 126748257

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 126748257) has the molecular formula C21H21F3N8O and a molecular weight of 458.45 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 126748257
• Molecular Formula: C21H21F3N8O
• Molecular Weight: 458.45 g/mol
• Exact Mass: 458.18
• IUPAC Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2(CNc2ccc(C(F)(F)F)nn2)C3)n1
• InChI: InChI=1S/C21H21F3N8O/c1-13-2-3-15(32-26-8-9-27-32)18(28-13)19(33)31-11-14-6-7-20(31,10-14)12-25-17-5-4-16(29-30-17)21(22,23)24/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,25,30)
• InChIKey: ZRUCWDOIUIGESP-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.45
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 126748257) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCC2(CNc2ccc(C(F)(F)F)nn2)C3)n1.

What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is ZRUCWDOIUIGESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N8O/c1-13-2-3-15(32-26-8-9-27-32)18(28-13)19(33)31-11-14-6-7-20(31,10-14)12-25-17-5-4-16(29-30-17)21(22,23)24/h2-5,8-9,14H,6-7,10-12H2,1H3,(H,25,30).

What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.45 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[1-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 126748257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).