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

C23H21F4N3O2 — CID 175664688

IUPAC(3S)-1'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C(c1ccc(F)c(F)c1)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H21F4N3O2/c24-16-9-15(10-17(25)12-16)20-3-6-29-13-23(22(32)30(20)29)4-7-28(8-5-23)21(31)14-1-2-18(26)19(27)11-14/h1-2,9-12,20H,3-8,13H2/t20-/m0/s1
InChIKeyXPPIHONNVZQOIE-FQEVSTJZSA-N
MW447.43 g/mol
LogP3.67
Rot. Bonds2

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

(3S)-1'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (PubChem CID 175664688) has the molecular formula C23H21F4N3O2 and a molecular weight of 447.43 g/mol. Its IUPAC name is (3S)-1'-(3,4-difluorobenzoyl)-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'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
PubChem CID175664688
Molecular FormulaC23H21F4N3O2
Molecular Weight447.43 g/mol
Exact Mass447.16
IUPAC Name(3S)-1'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C(c1ccc(F)c(F)c1)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H21F4N3O2/c24-16-9-15(10-17(25)12-16)20-3-6-29-13-23(22(32)30(20)29)4-7-28(8-5-23)21(31)14-1-2-18(26)19(27)11-14/h1-2,9-12,20H,3-8,13H2/t20-/m0/s1
InChIKeyXPPIHONNVZQOIE-FQEVSTJZSA-N
XLogP3.67
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(3,4-difluorobenzoyl)-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'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (CID 175664688) is (3S)-1'-(3,4-difluorobenzoyl)-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'-(3,4-difluorobenzoyl)-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'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is O=C(c1ccc(F)c(F)c1)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O.
What is the InChIKey of (3S)-1'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The InChIKey is XPPIHONNVZQOIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21F4N3O2/c24-16-9-15(10-17(25)12-16)20-3-6-29-13-23(22(32)30(20)29)4-7-28(8-5-23)21(31)14-1-2-18(26)19(27)11-14/h1-2,9-12,20H,3-8,13H2/t20-/m0/s1.
What are the key properties of (3S)-1'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
(3S)-1'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one has a molecular weight of 447.43 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(3,4-difluorobenzoyl)-3-(3,5-difluorophenyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is sourced from PubChem (CID 175664688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).