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

C24H23F4N3O2 — CID 175664690

IUPAC(3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESCc1cc(F)c(C(=O)N2CCC3(CC2)CN2CC[C@@H](c4cc(F)cc(F)c4)N2C3=O)cc1F
InChIInChI=1S/C24H23F4N3O2/c1-14-8-20(28)18(12-19(14)27)22(32)29-6-3-24(4-7-29)13-30-5-2-21(31(30)23(24)33)15-9-16(25)11-17(26)10-15/h8-12,21H,2-7,13H2,1H3/t21-/m0/s1
InChIKeyVXHJGXUOLYSSPZ-NRFANRHFSA-N
MW461.46 g/mol
LogP3.98
Rot. Bonds2

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

(3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (PubChem CID 175664690) has the molecular formula C24H23F4N3O2 and a molecular weight of 461.46 g/mol. Its IUPAC name is (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one.

Molecular Properties

Compound Name(3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
PubChem CID175664690
Molecular FormulaC24H23F4N3O2
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC Name(3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESCc1cc(F)c(C(=O)N2CCC3(CC2)CN2CC[C@@H](c4cc(F)cc(F)c4)N2C3=O)cc1F
InChIInChI=1S/C24H23F4N3O2/c1-14-8-20(28)18(12-19(14)27)22(32)29-6-3-24(4-7-29)13-30-5-2-21(31(30)23(24)33)15-9-16(25)11-17(26)10-15/h8-12,21H,2-7,13H2,1H3/t21-/m0/s1
InChIKeyVXHJGXUOLYSSPZ-NRFANRHFSA-N
XLogP3.98
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The IUPAC name of (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (CID 175664690) is (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one.
What is the SMILES notation for (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The canonical SMILES for (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is Cc1cc(F)c(C(=O)N2CCC3(CC2)CN2CC[C@@H](c4cc(F)cc(F)c4)N2C3=O)cc1F.
What is the InChIKey of (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The InChIKey is VXHJGXUOLYSSPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23F4N3O2/c1-14-8-20(28)18(12-19(14)27)22(32)29-6-3-24(4-7-29)13-30-5-2-21(31(30)23(24)33)15-9-16(25)11-17(26)10-15/h8-12,21H,2-7,13H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
(3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one has a molecular weight of 461.46 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(2,5-difluoro-4-methylbenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is sourced from PubChem (CID 175664690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).