ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

C21H17F2N5O5 — CID 41171278

IUPACethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C21H17F2N5O5/c1-2-33-21(32)11-3-5-12(6-4-11)24-16(29)10-27-18-17(25-26-27)19(30)28(20(18)31)13-7-8-14(22)15(23)9-13/h3-9,17-18H,2,10H2,1H3,(H,24,29)/t17-,18+/m1/s1
InChIKeyWTRGWLLTCALNCC-MSOLQXFVSA-N
MW457.39 g/mol
LogP2.07
Rot. Bonds6

About ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate

ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (PubChem CID 41171278) has the molecular formula C21H17F2N5O5 and a molecular weight of 457.39 g/mol. Its IUPAC name is ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
PubChem CID41171278
Molecular FormulaC21H17F2N5O5
Molecular Weight457.39 g/mol
Exact Mass457.12
IUPAC Nameethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1
InChIInChI=1S/C21H17F2N5O5/c1-2-33-21(32)11-3-5-12(6-4-11)24-16(29)10-27-18-17(25-26-27)19(30)28(20(18)31)13-7-8-14(22)15(23)9-13/h3-9,17-18H,2,10H2,1H3,(H,24,29)/t17-,18+/m1/s1
InChIKeyWTRGWLLTCALNCC-MSOLQXFVSA-N
XLogP2.07
TPSA120.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-[(3aS,6aS)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 51390653
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 41171283
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 51467278
2-[(3aS,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-phenylacetamide
CID 7246098
2-[5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 18591259
2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-phenoxyphenyl)acetamide
CID 98175668
methyl 4-[[2-[(3aS,6aS)-5-(3,4-dimethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate
CID 98175909
2-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 98203987
2-[(3aR,6aS)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 98175663
2-[(3aS,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 98175753
2-[(3aS,6aS)-5-(3-chloro-4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(4-chlorophenyl)acetamide
CID 98047007
2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(3-methoxyphenyl)acetamide
CID 41171248

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate (CID 41171278) is ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2N=N[C@H]3C(=O)N(c4ccc(F)c(F)c4)C(=O)[C@H]32)cc1.
What is the InChIKey of ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
The InChIKey is WTRGWLLTCALNCC-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H17F2N5O5/c1-2-33-21(32)11-3-5-12(6-4-11)24-16(29)10-27-18-17(25-26-27)19(30)28(20(18)31)13-7-8-14(22)15(23)9-13/h3-9,17-18H,2,10H2,1H3,(H,24,29)/t17-,18+/m1/s1.
What are the key properties of ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate has a molecular weight of 457.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(3aS,6aR)-5-(3,4-difluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41171278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).