[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

C22H21F3N6O2 — CID 118939758

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 118939758) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• PubChem CID: 118939758
• Molecular Formula: C22H21F3N6O2
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.17
• IUPAC Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3C[C@@H](C[C@@H]3Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1
• InChI: InChI=1S/C22H21F3N6O2/c1-12-3-5-16(31-27-7-8-28-31)20(29-12)21(32)30-13(2)14-9-17(30)18(10-14)33-19-6-4-15(11-26-19)22(23,24)25/h3-8,11,13-14,17-18H,9-10H2,1-2H3/t13-,14-,17+,18-/m0/s1
• InChIKey: WXFSUKBBTQWXBQ-ZZCKCESHSA-N
• XLogP: 3.46
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone (CID 118939758) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone.

What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H]3C[C@@H](C[C@@H]3Oc3ccc(C(F)(F)F)cn3)[C@@H]2C)n1.

What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

The InChIKey is WXFSUKBBTQWXBQ-ZZCKCESHSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-12-3-5-16(31-27-7-8-28-31)20(29-12)21(32)30-13(2)14-9-17(30)18(10-14)33-19-6-4-15(11-26-19)22(23,24)25/h3-8,11,13-14,17-18H,9-10H2,1-2H3/t13-,14-,17+,18-/m0/s1.

What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone?

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,3S,4S,6S)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 118939758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).