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

C22H23F5N8O — CID 130341863

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

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (PubChem CID 130341863) has the molecular formula C22H23F5N8O and a molecular weight of 510.47 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• PubChem CID: 130341863
• Molecular Formula: C22H23F5N8O
• Molecular Weight: 510.47 g/mol
• Exact Mass: 510.19
• IUPAC Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone
• SMILES: CCn1cc(-c2ncccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)n1
• InChI: InChI=1S/C22H23F5N8O/c1-3-34-11-15(18-28-5-4-6-29-18)17(33-34)19(36)35-12-21(23,24)7-13(2)16(35)10-32-20-30-8-14(9-31-20)22(25,26)27/h4-6,8-9,11,13,16H,3,7,10,12H2,1-2H3,(H,30,31,32)/t13-,16-/m1/s1
• InChIKey: TVVIVMMWJLFQEV-CZUORRHYSA-N
• XLogP: 3.77
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone (CID 130341863) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone.

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

The canonical SMILES for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is CCn1cc(-c2ncccn2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)n1.

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

The InChIKey is TVVIVMMWJLFQEV-CZUORRHYSA-N. The full InChI is InChI=1S/C22H23F5N8O/c1-3-34-11-15(18-28-5-4-6-29-18)17(33-34)19(36)35-12-21(23,24)7-13(2)16(35)10-32-20-30-8-14(9-31-20)22(25,26)27/h4-6,8-9,11,13,16H,3,7,10,12H2,1-2H3,(H,30,31,32)/t13-,16-/m1/s1.

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

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone has a molecular weight of 510.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(1-ethyl-4-pyrimidin-2-ylpyrazol-3-yl)methanone is sourced from PubChem (CID 130341863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).