[(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate

C14H19F3N4O4S — CID 164859143

IUPAC[(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate
SMILESCC(C)NC(=O)N1CC[C@@]2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C14H19F3N4O4S/c1-9(2)18-12(22)20-5-3-13(8-20)4-6-21-10(13)7-11(19-21)25-26(23,24)14(15,16)17/h7,9H,3-6,8H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyNQINZDXYKYFUFB-CYBMUJFWSA-N
MW396.39 g/mol
LogP1.58
Rot. Bonds3

About [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate

[(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate (PubChem CID 164859143) has the molecular formula C14H19F3N4O4S and a molecular weight of 396.39 g/mol. Its IUPAC name is [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate
PubChem CID164859143
Molecular FormulaC14H19F3N4O4S
Molecular Weight396.39 g/mol
Exact Mass396.11
IUPAC Name[(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate
SMILESCC(C)NC(=O)N1CC[C@@]2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1
InChIInChI=1S/C14H19F3N4O4S/c1-9(2)18-12(22)20-5-3-13(8-20)4-6-21-10(13)7-11(19-21)25-26(23,24)14(15,16)17/h7,9H,3-6,8H2,1-2H3,(H,18,22)/t13-/m1/s1
InChIKeyNQINZDXYKYFUFB-CYBMUJFWSA-N
XLogP1.58
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate?
The IUPAC name of [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate (CID 164859143) is [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate is CC(C)NC(=O)N1CC[C@@]2(CCn3nc(OS(=O)(=O)C(F)(F)F)cc32)C1.
What is the InChIKey of [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate?
The InChIKey is NQINZDXYKYFUFB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H19F3N4O4S/c1-9(2)18-12(22)20-5-3-13(8-20)4-6-21-10(13)7-11(19-21)25-26(23,24)14(15,16)17/h7,9H,3-6,8H2,1-2H3,(H,18,22)/t13-/m1/s1.
What are the key properties of [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate?
[(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate has a molecular weight of 396.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-1'-(propan-2-ylcarbamoyl)spiro[5,6-dihydropyrrolo[2,1-e]pyrazole-4,3'-pyrrolidine]-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 164859143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).