[(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

C22H20F6N6O2 — CID 130342124

About [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone

[(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 130342124) has the molecular formula C22H20F6N6O2 and a molecular weight of 514.43 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• PubChem CID: 130342124
• Molecular Formula: C22H20F6N6O2
• Molecular Weight: 514.43 g/mol
• Exact Mass: 514.16
• IUPAC Name: [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• SMILES: C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1COc1ncc(C(F)(F)F)cc1F
• InChI: InChI=1S/C22H20F6N6O2/c1-12-7-21(24,25)11-34(16(12)10-36-19-15(23)6-13(8-31-19)22(26,27)28)20(35)17-14(9-33(2)32-17)18-29-4-3-5-30-18/h3-6,8-9,12,16H,7,10-11H2,1-2H3/t12-,16-/m1/s1
• InChIKey: IUQRWVNVSYRBFV-MLGOLLRUSA-N
• XLogP: 3.99
• TPSA: 86.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.43
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The IUPAC name of [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 130342124) is [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

What is the SMILES notation for [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The canonical SMILES for [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is C[C@@H]1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ncccn2)[C@@H]1COc1ncc(C(F)(F)F)cc1F.

What is the InChIKey of [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

The InChIKey is IUQRWVNVSYRBFV-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H20F6N6O2/c1-12-7-21(24,25)11-34(16(12)10-36-19-15(23)6-13(8-31-19)22(26,27)28)20(35)17-14(9-33(2)32-17)18-29-4-3-5-30-18/h3-6,8-9,12,16H,7,10-11H2,1-2H3/t12-,16-/m1/s1.

What are the key properties of [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone?

[(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 514.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130342124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).