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

C21H18F9N7O3 — CID 134263112

IUPAC[(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3OC(=O)C(F)(F)F)nc12
InChIInChI=1S/C21H18F9N7O3/c22-19(23,24)9-36-8-12(15(35-36)20(25,26)27)33-17(38)10-7-31-37-6-5-14(34-16(10)37)32-11-3-1-2-4-13(11)40-18(39)21(28,29)30/h5-8,11,13H,1-4,9H2,(H,32,34)(H,33,38)/t11-,13+/m1/s1
InChIKeyVGQZYLSKDCWFIE-YPMHNXCESA-N
MW587.40 g/mol
LogP4.59
Rot. Bonds6

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

[(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 134263112) has the molecular formula C21H18F9N7O3 and a molecular weight of 587.40 g/mol. Its IUPAC name is [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID134263112
Molecular FormulaC21H18F9N7O3
Molecular Weight587.40 g/mol
Exact Mass587.13
IUPAC Name[(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate
SMILESO=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3OC(=O)C(F)(F)F)nc12
InChIInChI=1S/C21H18F9N7O3/c22-19(23,24)9-36-8-12(15(35-36)20(25,26)27)33-17(38)10-7-31-37-6-5-14(34-16(10)37)32-11-3-1-2-4-13(11)40-18(39)21(28,29)30/h5-8,11,13H,1-4,9H2,(H,32,34)(H,33,38)/t11-,13+/m1/s1
InChIKeyVGQZYLSKDCWFIE-YPMHNXCESA-N
XLogP4.59
TPSA115.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 134263112) is [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-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 [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is O=C(Nc1cn(CC(F)(F)F)nc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCC[C@@H]3OC(=O)C(F)(F)F)nc12.
What is the InChIKey of [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is VGQZYLSKDCWFIE-YPMHNXCESA-N. The full InChI is InChI=1S/C21H18F9N7O3/c22-19(23,24)9-36-8-12(15(35-36)20(25,26)27)33-17(38)10-7-31-37-6-5-14(34-16(10)37)32-11-3-1-2-4-13(11)40-18(39)21(28,29)30/h5-8,11,13H,1-4,9H2,(H,32,34)(H,33,38)/t11-,13+/m1/s1.
What are the key properties of [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
[(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 587.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[3-[[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamoyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 134263112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).