[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H17F4N3O3 — CID 126502731

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C18H17F4N3O3/c19-10-1-3-11(4-2-10)25-6-5-14(23-25)16-12-7-24(8-13(12)16)17(27)28-15(9-26)18(20,21)22/h1-6,12-13,15-16,26H,7-9H2/t12-,13+,15-,16?/m1/s1
InChIKeyMEDCQBUTCWNKGW-XFDYKOMQSA-N
MW399.34 g/mol
LogP2.72
Rot. Bonds4

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 126502731) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)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-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID126502731
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(O[C@H](CO)C(F)(F)F)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1
InChIInChI=1S/C18H17F4N3O3/c19-10-1-3-11(4-2-10)25-6-5-14(23-25)16-12-7-24(8-13(12)16)17(27)28-15(9-26)18(20,21)22/h1-6,12-13,15-16,26H,7-9H2/t12-,13+,15-,16?/m1/s1
InChIKeyMEDCQBUTCWNKGW-XFDYKOMQSA-N
XLogP2.72
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-fluorophenyl)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-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 126502731) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)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-(4-fluorophenyl)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-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(O[C@H](CO)C(F)(F)F)N1C[C@@H]2C(c3ccn(-c4ccc(F)cc4)n3)[C@@H]2C1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is MEDCQBUTCWNKGW-XFDYKOMQSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c19-10-1-3-11(4-2-10)25-6-5-14(23-25)16-12-7-24(8-13(12)16)17(27)28-15(9-26)18(20,21)22/h1-6,12-13,15-16,26H,7-9H2/t12-,13+,15-,16?/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] (1S,5R)-6-[1-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 399.34 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 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-(4-fluorophenyl)pyrazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 126502731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).