(3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C24H24FN5O2 — CID 126460705

IUPAC(3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12
InChIInChI=1S/C24H24FN5O2/c25-18-7-4-8-20(10-18)30-14-17(13-27-30)12-26-19-11-22-23(31)28-21(24(32)29(22)15-19)9-16-5-2-1-3-6-16/h1-8,10,13-14,19,21-22,26H,9,11-12,15H2,(H,28,31)/t19-,21-,22-/m0/s1
InChIKeyBGLPZOLNWYDGOX-BVSLBCMMSA-N
MW433.49 g/mol
LogP1.81
Rot. Bonds6

About (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126460705) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126460705
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name(3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESO=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12
InChIInChI=1S/C24H24FN5O2/c25-18-7-4-8-20(10-18)30-14-17(13-27-30)12-26-19-11-22-23(31)28-21(24(32)29(22)15-19)9-16-5-2-1-3-6-16/h1-8,10,13-14,19,21-22,26H,9,11-12,15H2,(H,28,31)/t19-,21-,22-/m0/s1
InChIKeyBGLPZOLNWYDGOX-BVSLBCMMSA-N
XLogP1.81
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl)-2,4-imidazolidinedione
CID 660311
(5r)-5-[3-(4-Fluorophenyl)-1-Phenyl-1h-Pyrazol-4-Yl]imidazolidine-2,4-Dione
CID 948334
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(4-fluorophenyl)-3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645923
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-fluorophenyl)-3-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645924
2-fluoro-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723780
3-fluoro-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723781
4-fluoro-N-[2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 118723782
N-[1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-methyl-3-pyrazolecarboxamide
CID 24817447
N-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinamine
CID 24819297
N-[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-2-carboxamide
CID 16192366
US10889564, Example 1
CID 24819270
US10889564, Example 3
CID 42216319

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126460705) is (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is O=C1N[C@@H](Cc2ccccc2)C(=O)N2C[C@@H](NCc3cnn(-c4cccc(F)c4)c3)C[C@@H]12.
What is the InChIKey of (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is BGLPZOLNWYDGOX-BVSLBCMMSA-N. The full InChI is InChI=1S/C24H24FN5O2/c25-18-7-4-8-20(10-18)30-14-17(13-27-30)12-26-19-11-22-23(31)28-21(24(32)29(22)15-19)9-16-5-2-1-3-6-16/h1-8,10,13-14,19,21-22,26H,9,11-12,15H2,(H,28,31)/t19-,21-,22-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 433.49 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-benzyl-7-[[1-(3-fluorophenyl)pyrazol-4-yl]methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126460705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).