(2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C21H23F3N4O2 — CID 110137478

IUPAC(2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCn1ccc(C(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@H]3NC(=O)CCCC[C@@H]32)n1
InChIInChI=1S/C21H23F3N4O2/c1-27-10-9-15(26-27)20(30)28-17-7-2-3-8-19(29)25-16(17)12-18(28)13-5-4-6-14(11-13)21(22,23)24/h4-6,9-11,16-18H,2-3,7-8,12H2,1H3,(H,25,29)/t16-,17+,18+/m1/s1
InChIKeyZDEBXSUEJPZANT-SQNIBIBYSA-N
MW420.44 g/mol
LogP3.45
Rot. Bonds2

About (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137478) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137478
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name(2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCn1ccc(C(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@H]3NC(=O)CCCC[C@@H]32)n1
InChIInChI=1S/C21H23F3N4O2/c1-27-10-9-15(26-27)20(30)28-17-7-2-3-8-19(29)25-16(17)12-18(28)13-5-4-6-14(11-13)21(22,23)24/h4-6,9-11,16-18H,2-3,7-8,12H2,1H3,(H,25,29)/t16-,17+,18+/m1/s1
InChIKeyZDEBXSUEJPZANT-SQNIBIBYSA-N
XLogP3.45
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one 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

(2S,3aR,9aS)-1-(1-methyl-6-oxopyridazine-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110130831
(2S,3aR,9aS)-1-benzoyl-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110130826
(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137451
8-[3-(trifluoromethyl)phenyl]azocan-2-one
CID 165498887
(2S,3aS,9aS)-3a-methyl-1-[(1-methylpyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 110136572
4-[(2S,3aS,9aS)-3a-methyl-5-oxo-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-1-yl]-4-oxobutanamide
CID 175659613
(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137606
[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97159209
(2S,3aR,9aS)-2-(2-fluorophenyl)-1-(2-methoxyacetyl)-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
CID 110137592
(2S,3aS,9aS)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-3a-methyl-2-[3-(trifluoromethyl)phenyl]-2,3,4,6,7,8,9,9a-octahydropyrrolo[3,2-b]azocin-5-one
CID 129455975
(1,3-dimethylpyrazol-4-yl)-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 99600988
[(2S,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-(3-methyltriazol-4-yl)methanone
CID 100696172

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137478) is (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cn1ccc(C(=O)N2[C@H](c3cccc(C(F)(F)F)c3)C[C@H]3NC(=O)CCCC[C@@H]32)n1.
What is the InChIKey of (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is ZDEBXSUEJPZANT-SQNIBIBYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-27-10-9-15(26-27)20(30)28-17-7-2-3-8-19(29)25-16(17)12-18(28)13-5-4-6-14(11-13)21(22,23)24/h4-6,9-11,16-18H,2-3,7-8,12H2,1H3,(H,25,29)/t16-,17+,18+/m1/s1.
What are the key properties of (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 420.44 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-1-(1-methylpyrazole-3-carbonyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).