[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone

C22H21F5N6OS — CID 167042388

About [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone

[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 167042388) has the molecular formula C22H21F5N6OS and a molecular weight of 512.51 g/mol. Its IUPAC name is [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
• PubChem CID: 167042388
• Molecular Formula: C22H21F5N6OS
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.14
• IUPAC Name: [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone
• SMILES: Cc1nc(C(=O)N2CC(F)(F)CC(C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ccccn2)s1
• InChI: InChI=1S/C22H21F5N6OS/c1-12-7-21(23,24)11-33(16(12)10-31-20-29-8-14(9-30-20)22(25,26)27)19(34)17-18(35-13(2)32-17)15-5-3-4-6-28-15/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,29,30,31)/t12?,16-/m1/s1
• InChIKey: DVIZGXDPTAOLNO-PVQCJRHBSA-N
• XLogP: 4.92
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?

The IUPAC name of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone (CID 167042388) is [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?

The canonical SMILES for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CC(F)(F)CC(C)[C@H]2CNc2ncc(C(F)(F)F)cn2)c(-c2ccccn2)s1.

What is the InChIKey of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?

The InChIKey is DVIZGXDPTAOLNO-PVQCJRHBSA-N. The full InChI is InChI=1S/C22H21F5N6OS/c1-12-7-21(23,24)11-33(16(12)10-31-20-29-8-14(9-30-20)22(25,26)27)19(34)17-18(35-13(2)32-17)15-5-3-4-6-28-15/h3-6,8-9,12,16H,7,10-11H2,1-2H3,(H,29,30,31)/t12?,16-/m1/s1.

What are the key properties of [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone?

[(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 512.51 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-pyridin-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 167042388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).