[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

C20H20F3N7OS — CID 57414619

About [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (PubChem CID 57414619) has the molecular formula C20H20F3N7OS and a molecular weight of 463.49 g/mol. Its IUPAC name is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

Molecular Properties

• Compound Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
• PubChem CID: 57414619
• Molecular Formula: C20H20F3N7OS
• Molecular Weight: 463.49 g/mol
• Exact Mass: 463.14
• IUPAC Name: [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
• SMILES: Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CCc2nnc(C(F)(F)F)s2)n1
• InChI: InChI=1S/C20H20F3N7OS/c1-11-2-4-15(30-24-6-7-25-30)17(26-11)18(31)29-10-13-8-12(13)9-14(29)3-5-16-27-28-19(32-16)20(21,22)23/h2,4,6-7,12-14H,3,5,8-10H2,1H3/t12-,13+,14-/m1/s1
• InChIKey: GIIYZFPUGYONFW-HZSPNIEDSA-N
• XLogP: 3.32
• TPSA: 89.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.49
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The IUPAC name of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone (CID 57414619) is [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone.

What is the SMILES notation for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The canonical SMILES for [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3C[C@@H]3C[C@H]2CCc2nnc(C(F)(F)F)s2)n1.

What is the InChIKey of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

The InChIKey is GIIYZFPUGYONFW-HZSPNIEDSA-N. The full InChI is InChI=1S/C20H20F3N7OS/c1-11-2-4-15(30-24-6-7-25-30)17(26-11)18(31)29-10-13-8-12(13)9-14(29)3-5-16-27-28-19(32-16)20(21,22)23/h2,4,6-7,12-14H,3,5,8-10H2,1H3/t12-,13+,14-/m1/s1.

What are the key properties of [6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone?

[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone has a molecular weight of 463.49 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 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]-[(1R,4R,6R)-4-[2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone is sourced from PubChem (CID 57414619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).