2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide

C19H14ClF2N5O4 — CID 41171232

IUPAC2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C19H14ClF2N5O4/c1-31-14-5-3-10(7-11(14)20)27-18(29)16-17(19(27)30)26(25-24-16)8-15(28)23-13-6-9(21)2-4-12(13)22/h2-7,16-17H,8H2,1H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyGYPDRMMKRFBZJU-IAGOWNOFSA-N
MW449.80 g/mol
LogP2.56
Rot. Bonds5

About 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide

2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide (PubChem CID 41171232) has the molecular formula C19H14ClF2N5O4 and a molecular weight of 449.80 g/mol. Its IUPAC name is 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
PubChem CID41171232
Molecular FormulaC19H14ClF2N5O4
Molecular Weight449.80 g/mol
Exact Mass449.07
IUPAC Name2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
SMILESCOc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@H]3C2=O)cc1Cl
InChIInChI=1S/C19H14ClF2N5O4/c1-31-14-5-3-10(7-11(14)20)27-18(29)16-17(19(27)30)26(25-24-16)8-15(28)23-13-6-9(21)2-4-12(13)22/h2-7,16-17H,8H2,1H3,(H,23,28)/t16-,17-/m1/s1
InChIKeyGYPDRMMKRFBZJU-IAGOWNOFSA-N
XLogP2.56
TPSA103.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.80
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 18591253
N-(2,5-difluorophenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 18591354
2-[5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 16824529
2-[(3aS,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2-methoxyphenyl)acetamide
CID 98203770
2-[(3aR,6aS)-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 98175497
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-[(3aR,6aS)-5-(3-chloro-4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 92734515
2-[(3aR,6aR)-5-(4-methylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 98046217
2-[(3aR,6aS)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-dimethylphenyl)acetamide
CID 98175630
2-[(3aR,6aS)-5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 51444017
N-(5-chloro-2,4-dimethoxyphenyl)-2-[5-(3,4-dimethoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]acetamide
CID 16956295
2-[(3aR,6aR)-5-(4-ethylphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide
CID 98384022

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide?
The IUPAC name of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide (CID 41171232) is 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide?
The canonical SMILES for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide is COc1ccc(N2C(=O)[C@@H]3N=NN(CC(=O)Nc4cc(F)ccc4F)[C@H]3C2=O)cc1Cl.
What is the InChIKey of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide?
The InChIKey is GYPDRMMKRFBZJU-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H14ClF2N5O4/c1-31-14-5-3-10(7-11(14)20)27-18(29)16-17(19(27)30)26(25-24-16)8-15(28)23-13-6-9(21)2-4-12(13)22/h2-7,16-17H,8H2,1H3,(H,23,28)/t16-,17-/m1/s1.
What are the key properties of 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide?
2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide has a molecular weight of 449.80 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aR)-5-(3-chloro-4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-d]triazol-3-yl]-N-(2,5-difluorophenyl)acetamide is sourced from PubChem (CID 41171232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).