[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C22H21F3N6O2 — CID 162542859

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 162542859) 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]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
• PubChem CID: 162542859
• Molecular Formula: C22H21F3N6O2
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.17
• IUPAC Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC3C[C@H]2COc2ccc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C22H21F3N6O2/c1-13-2-4-18(31-27-6-7-28-31)20(29-13)21(32)30-11-15-8-14(15)9-17(30)12-33-19-5-3-16(10-26-19)22(23,24)25/h2-7,10,14-15,17H,8-9,11-12H2,1H3/t14?,15?,17-/m0/s1
• InChIKey: CARXCAQTLYSLCF-DQPZFDDXSA-N
• XLogP: 3.31
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.31
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]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 162542859) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC3C[C@H]2COc2ccc(C(F)(F)F)cn2)n1.

What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The InChIKey is CARXCAQTLYSLCF-DQPZFDDXSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-2-4-18(31-27-6-7-28-31)20(29-13)21(32)30-11-15-8-14(15)9-17(30)12-33-19-5-3-16(10-26-19)22(23,24)25/h2-7,10,14-15,17H,8-9,11-12H2,1H3/t14?,15?,17-/m0/s1.

What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 458.44 g/mol, XLogP of 3.31, 5 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]-[(4S)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 162542859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).