[(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

C26H27F3N6O2S — CID 170756191

About [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone

[(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (PubChem CID 170756191) has the molecular formula C26H27F3N6O2S and a molecular weight of 544.60 g/mol. Its IUPAC name is [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

• Compound Name: [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
• PubChem CID: 170756191
• Molecular Formula: C26H27F3N6O2S
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.19
• IUPAC Name: [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone
• SMILES: CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)C1
• InChI: InChI=1S/C26H27F3N6O2S/c1-24(2)7-18(24)22(36)34-13-25(14-34)12-33(23(37)21-8-30-15-38-21)10-19(25)20-11-35(32-31-20)9-16-3-5-17(6-4-16)26(27,28)29/h3-6,8,11,15,18-19H,7,9-10,12-14H2,1-2H3/t18-,19?/m1/s1
• InChIKey: OMAFYYQCXVZKAC-MRTLOADZSA-N
• XLogP: 3.92
• TPSA: 84.22 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The IUPAC name of [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone (CID 170756191) is [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone.

What is the SMILES notation for [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The canonical SMILES for [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is CC1(C)C[C@@H]1C(=O)N1CC2(CN(C(=O)c3cncs3)CC2c2cn(Cc3ccc(C(F)(F)F)cc3)nn2)C1.

What is the InChIKey of [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

The InChIKey is OMAFYYQCXVZKAC-MRTLOADZSA-N. The full InChI is InChI=1S/C26H27F3N6O2S/c1-24(2)7-18(24)22(36)34-13-25(14-34)12-33(23(37)21-8-30-15-38-21)10-19(25)20-11-35(32-31-20)9-16-3-5-17(6-4-16)26(27,28)29/h3-6,8,11,15,18-19H,7,9-10,12-14H2,1-2H3/t18-,19?/m1/s1.

What are the key properties of [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone?

[(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone has a molecular weight of 544.60 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2,2-dimethylcyclopropyl]-[7-(1,3-thiazole-5-carbonyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]-2,7-diazaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 170756191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).