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

C22H22F6N8O — CID 130298556

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

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone (PubChem CID 130298556) has the molecular formula C22H22F6N8O and a molecular weight of 528.46 g/mol. Its IUPAC name is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-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]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
• PubChem CID: 130298556
• Molecular Formula: C22H22F6N8O
• Molecular Weight: 528.46 g/mol
• Exact Mass: 528.18
• IUPAC Name: [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone
• SMILES: Cc1c(-c2ncc(F)cn2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nn1C
• InChI: InChI=1S/C22H22F6N8O/c1-11-4-21(24,25)10-36(15(11)9-33-20-31-5-13(6-32-20)22(26,27)28)19(37)17-16(12(2)35(3)34-17)18-29-7-14(23)8-30-18/h5-8,11,15H,4,9-10H2,1-3H3,(H,31,32,33)/t11-,15-/m1/s1
• InChIKey: UYJOTSWJZIMNNQ-IAQYHMDHSA-N
• XLogP: 3.73
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.46
LogP ≤ 5	3.73
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]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-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]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone (CID 130298556) is [(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-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]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-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]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone is Cc1c(-c2ncc(F)cn2)c(C(=O)N2CC(F)(F)C[C@@H](C)[C@H]2CNc2ncc(C(F)(F)F)cn2)nn1C.

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

The InChIKey is UYJOTSWJZIMNNQ-IAQYHMDHSA-N. The full InChI is InChI=1S/C22H22F6N8O/c1-11-4-21(24,25)10-36(15(11)9-33-20-31-5-13(6-32-20)22(26,27)28)19(37)17-16(12(2)35(3)34-17)18-29-7-14(23)8-30-18/h5-8,11,15H,4,9-10H2,1-3H3,(H,31,32,33)/t11-,15-/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]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone?

[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone has a molecular weight of 528.46 g/mol, XLogP of 3.73, 5 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]-[4-(5-fluoropyrimidin-2-yl)-1,5-dimethylpyrazol-3-yl]methanone is sourced from PubChem (CID 130298556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).