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

C22H21F6N7O — CID 130298540

About [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-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]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 130298540) has the molecular formula C22H21F6N7O and a molecular weight of 513.45 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-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]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• PubChem CID: 130298540
• Molecular Formula: C22H21F6N7O
• Molecular Weight: 513.45 g/mol
• Exact Mass: 513.17
• IUPAC Name: [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-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]1CNc1ncc(C(F)(F)F)cc1F
• InChI: InChI=1S/C22H21F6N7O/c1-12-7-21(24,25)11-35(16(12)9-32-19-15(23)6-13(8-31-19)22(26,27)28)20(36)17-14(10-34(2)33-17)18-29-4-3-5-30-18/h3-6,8,10,12,16H,7,9,11H2,1-2H3,(H,31,32)/t12-,16-/m1/s1
• InChIKey: VBYJEIVZONMYPK-MLGOLLRUSA-N
• XLogP: 4.03
• TPSA: 88.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.45
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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]amino]methyl]-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]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 130298540) is [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-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]amino]methyl]-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]amino]methyl]-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]1CNc1ncc(C(F)(F)F)cc1F.

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

The InChIKey is VBYJEIVZONMYPK-MLGOLLRUSA-N. The full InChI is InChI=1S/C22H21F6N7O/c1-12-7-21(24,25)11-35(16(12)9-32-19-15(23)6-13(8-31-19)22(26,27)28)20(36)17-14(10-34(2)33-17)18-29-4-3-5-30-18/h3-6,8,10,12,16H,7,9,11H2,1-2H3,(H,31,32)/t12-,16-/m1/s1.

What are the key properties of [(2S,3R)-5,5-difluoro-2-[[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-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]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 513.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 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]amino]methyl]-3-methylpiperidin-1-yl]-(1-methyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130298540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).