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

C23H22F3N3O2 — CID 175664689

IUPAC(3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H22F3N3O2/c24-17-3-1-2-15(10-17)21(30)27-8-5-23(6-9-27)14-28-7-4-20(29(28)22(23)31)16-11-18(25)13-19(26)12-16/h1-3,10-13,20H,4-9,14H2/t20-/m0/s1
InChIKeyUAQBWVAPNJAHTE-FQEVSTJZSA-N
MW429.44 g/mol
LogP3.53
Rot. Bonds2

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

(3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (PubChem CID 175664689) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is (3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)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'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
PubChem CID175664689
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name(3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one
SMILESO=C(c1cccc(F)c1)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O
InChIInChI=1S/C23H22F3N3O2/c24-17-3-1-2-15(10-17)21(30)27-8-5-23(6-9-27)14-28-7-4-20(29(28)22(23)31)16-11-18(25)13-19(26)12-16/h1-3,10-13,20H,4-9,14H2/t20-/m0/s1
InChIKeyUAQBWVAPNJAHTE-FQEVSTJZSA-N
XLogP3.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)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'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one (CID 175664689) is (3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)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'-(3-fluorobenzoyl)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'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is O=C(c1cccc(F)c1)N1CCC2(CC1)CN1CC[C@@H](c3cc(F)cc(F)c3)N1C2=O.
What is the InChIKey of (3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
The InChIKey is UAQBWVAPNJAHTE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c24-17-3-1-2-15(10-17)21(30)27-8-5-23(6-9-27)14-28-7-4-20(29(28)22(23)31)16-11-18(25)13-19(26)12-16/h1-3,10-13,20H,4-9,14H2/t20-/m0/s1.
What are the key properties of (3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one?
(3S)-3-(3,5-difluorophenyl)-1'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one has a molecular weight of 429.44 g/mol, XLogP of 3.53, 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'-(3-fluorobenzoyl)spiro[1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazole-6,4'-piperidine]-5-one is sourced from PubChem (CID 175664689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).