[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H19F3N4O4 — CID 126502834

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1ccc(-n2ccc(C3[C@H]4CN(C(=O)O[C@H](CO)C(F)(F)F)C[C@@H]34)n2)cn1
InChIInChI=1S/C18H19F3N4O4/c1-28-15-3-2-10(6-22-15)25-5-4-13(23-25)16-11-7-24(8-12(11)16)17(27)29-14(9-26)18(19,20)21/h2-6,11-12,14,16,26H,7-9H2,1H3/t11-,12+,14-,16?/m1/s1
InChIKeyRGUQCUBLIQQGCE-VNXSXIJSSA-N
MW412.37 g/mol
LogP1.98
Rot. Bonds5

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 126502834) has the molecular formula C18H19F3N4O4 and a molecular weight of 412.37 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID126502834
Molecular FormulaC18H19F3N4O4
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCOc1ccc(-n2ccc(C3[C@H]4CN(C(=O)O[C@H](CO)C(F)(F)F)C[C@@H]34)n2)cn1
InChIInChI=1S/C18H19F3N4O4/c1-28-15-3-2-10(6-22-15)25-5-4-13(23-25)16-11-7-24(8-12(11)16)17(27)29-14(9-26)18(19,20)21/h2-6,11-12,14,16,26H,7-9H2,1H3/t11-,12+,14-,16?/m1/s1
InChIKeyRGUQCUBLIQQGCE-VNXSXIJSSA-N
XLogP1.98
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 126502834) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is COc1ccc(-n2ccc(C3[C@H]4CN(C(=O)O[C@H](CO)C(F)(F)F)C[C@@H]34)n2)cn1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RGUQCUBLIQQGCE-VNXSXIJSSA-N. The full InChI is InChI=1S/C18H19F3N4O4/c1-28-15-3-2-10(6-22-15)25-5-4-13(23-25)16-11-7-24(8-12(11)16)17(27)29-14(9-26)18(19,20)21/h2-6,11-12,14,16,26H,7-9H2,1H3/t11-,12+,14-,16?/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 412.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(6-methoxy-3-pyridinyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 126502834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).