(3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one

C23H20F5N3O2 — CID 175664674

IUPAC(3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C(c1c(F)ccc(F)c1F)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H20F5N3O2/c24-14-9-13(10-15(25)11-14)18-3-6-30-12-23(22(33)31(18)30)4-7-29(8-5-23)21(32)19-16(26)1-2-17(27)20(19)28/h1-2,9-11,18H,3-8,12H2/t18-/m0/s1
InChIKeyYWLFJJFUESUWLA-SFHVURJKSA-N
MW465.42 g/mol
LogP3.81
Rot. Bonds2

About (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one

(3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (PubChem CID 175664674) has the molecular formula C23H20F5N3O2 and a molecular weight of 465.42 g/mol. Its IUPAC name is (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one.

Molecular Properties

Compound Name(3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
PubChem CID175664674
Molecular FormulaC23H20F5N3O2
Molecular Weight465.42 g/mol
Exact Mass465.15
IUPAC Name(3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C(c1c(F)ccc(F)c1F)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H20F5N3O2/c24-14-9-13(10-15(25)11-14)18-3-6-30-12-23(22(33)31(18)30)4-7-29(8-5-23)21(32)19-16(26)1-2-17(27)20(19)28/h1-2,9-11,18H,3-8,12H2/t18-/m0/s1
InChIKeyYWLFJJFUESUWLA-SFHVURJKSA-N
XLogP3.81
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The IUPAC name of (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (CID 175664674) is (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one.
What is the SMILES notation for (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The canonical SMILES for (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is O=C(c1c(F)ccc(F)c1F)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O.
What is the InChIKey of (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The InChIKey is YWLFJJFUESUWLA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F5N3O2/c24-14-9-13(10-15(25)11-14)18-3-6-30-12-23(22(33)31(18)30)4-7-29(8-5-23)21(32)19-16(26)1-2-17(27)20(19)28/h1-2,9-11,18H,3-8,12H2/t18-/m0/s1.
What are the key properties of (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
(3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one has a molecular weight of 465.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-difluorophenyl)-1'-(2,3,6-trifluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is sourced from PubChem (CID 175664674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).