[(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C20H19F6N7O3 — CID 134263271

About [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 134263271) has the molecular formula C20H19F6N7O3 and a molecular weight of 519.41 g/mol. Its IUPAC name is [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• PubChem CID: 134263271
• Molecular Formula: C20H19F6N7O3
• Molecular Weight: 519.41 g/mol
• Exact Mass: 519.15
• IUPAC Name: [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
• SMILES: Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@H]4OC(=O)C(F)(F)F)nc23)c(C(F)(F)F)n1
• InChI: InChI=1S/C20H19F6N7O3/c1-32-9-12(15(31-32)19(21,22)23)29-17(34)10-8-27-33-7-6-14(30-16(10)33)28-11-4-2-3-5-13(11)36-18(35)20(24,25)26/h6-9,11,13H,2-5H2,1H3,(H,28,30)(H,29,34)/t11-,13+/m0/s1
• InChIKey: AULWUHFJAQHKRD-WCQYABFASA-N
• XLogP: 3.56
• TPSA: 115.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.41
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The IUPAC name of [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 134263271) is [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is Cn1cc(NC(=O)c2cnn3ccc(N[C@H]4CCCC[C@H]4OC(=O)C(F)(F)F)nc23)c(C(F)(F)F)n1.

What is the InChIKey of [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

The InChIKey is AULWUHFJAQHKRD-WCQYABFASA-N. The full InChI is InChI=1S/C20H19F6N7O3/c1-32-9-12(15(31-32)19(21,22)23)29-17(34)10-8-27-33-7-6-14(30-16(10)33)28-11-4-2-3-5-13(11)36-18(35)20(24,25)26/h6-9,11,13H,2-5H2,1H3,(H,28,30)(H,29,34)/t11-,13+/m0/s1.

What are the key properties of [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?

[(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 519.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-2-[[3-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134263271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).