4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid

C33H32Cl2F3N3O4 — CID 123324583

IUPAC4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid
SMILESC/N=C/C1(c2ccc(Cl)cc2F)C(c2cccc(Cl)c2F)C2C(=O)N(c3cc(F)c(C(=O)O)cc3OC)CN2C1CC(C)(C)C
InChIInChI=1S/C33H32Cl2F3N3O4/c1-32(2,3)14-26-33(15-39-4,20-10-9-17(34)11-23(20)37)27(18-7-6-8-21(35)28(18)38)29-30(42)40(16-41(26)29)24-13-22(36)19(31(43)44)12-25(24)45-5/h6-13,15,26-27,29H,14,16H2,1-5H3,(H,43,44)/b39-15+
InChIKeySLOJZPQWLPUHOS-AATKOCIRSA-N
MW662.54 g/mol
LogP7.33
Rot. Bonds7

About 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid

4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid (PubChem CID 123324583) has the molecular formula C33H32Cl2F3N3O4 and a molecular weight of 662.54 g/mol. Its IUPAC name is 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid.

Molecular Properties

Compound Name4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid
PubChem CID123324583
Molecular FormulaC33H32Cl2F3N3O4
Molecular Weight662.54 g/mol
Exact Mass661.17
IUPAC Name4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid
SMILESC/N=C/C1(c2ccc(Cl)cc2F)C(c2cccc(Cl)c2F)C2C(=O)N(c3cc(F)c(C(=O)O)cc3OC)CN2C1CC(C)(C)C
InChIInChI=1S/C33H32Cl2F3N3O4/c1-32(2,3)14-26-33(15-39-4,20-10-9-17(34)11-23(20)37)27(18-7-6-8-21(35)28(18)38)29-30(42)40(16-41(26)29)24-13-22(36)19(31(43)44)12-25(24)45-5/h6-13,15,26-27,29H,14,16H2,1-5H3,(H,43,44)/b39-15+
InChIKeySLOJZPQWLPUHOS-AATKOCIRSA-N
XLogP7.33
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.54
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid with MolForge

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Related Compounds

4-[(3R,5'R,7'R,7'aS)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-2-methoxybenzoic acid
CID 56948318
4-[(5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-1',2-dioxospiro[1H-pyrrolo[2,3-b]pyridine-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoic acid
CID 88924886
4-[(3S,5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-3-cyclopropyl-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-3-methoxybenzoic acid
CID 66807318
4-[[(2'S,3'R,5'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-2-oxospiro[1H-indole-3,4'-pyrrolidine]-2'-carbonyl]amino]-2-fluoro-5-methoxybenzoic acid
CID 66624985
4-[[4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-ethylpyrrolidine-2-carbonyl]amino]-3-methoxybenzoic acid
CID 123354913
methyl 4-[(5S,6R,7S,7aR)-7-(3-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1'-(hydroxymethyl)-6'-methyl-1,2'-dioxospiro[3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6,3'-pyrrolo[3,2-c]pyridine]-2-yl]-3-methoxybenzoate
CID 71268589
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-formylpyrrolidine-2-carboxylic acid
CID 123563538
4-[(5S,6R,7S,7aR)-6-amino-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1,3-dioxo-7,7a-dihydro-5H-pyrrolo[1,2-c]imidazol-2-yl]benzoic acid
CID 66807210
4-amino-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methoxyphenyl)-5-(2,2-dimethylpropyl)pyrrolidine-2-carboxylic acid
CID 77445583
[(1S)-1-[4-[[(2R,3S,4R,5S)-3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-4-(methyliminomethyl)pyrrolidin-2-yl]methylamino]-3-methoxybenzoyl]oxyethyl] morpholine-4-carboxylate
CID 163924377
(5S,6R,7S,7aR)-2-(1-acetylpiperidin-4-yl)-7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole-6-carbonitrile
CID 56932700
methyl 4-[(3'S,5'S,7'S,7'aR)-6-chloro-7'-(3-chloro-2-fluorophenyl)-5'-(2,2-dimethylpropyl)-3'-methyl-1',2-dioxospiro[1H-indole-3,6'-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazole]-2'-yl]-3-methoxybenzoate
CID 66799355

Frequently Asked Questions

What is the IUPAC name of 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid?
The IUPAC name of 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid (CID 123324583) is 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid.
What is the SMILES notation for 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid?
The canonical SMILES for 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid is C/N=C/C1(c2ccc(Cl)cc2F)C(c2cccc(Cl)c2F)C2C(=O)N(c3cc(F)c(C(=O)O)cc3OC)CN2C1CC(C)(C)C.
What is the InChIKey of 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid?
The InChIKey is SLOJZPQWLPUHOS-AATKOCIRSA-N. The full InChI is InChI=1S/C33H32Cl2F3N3O4/c1-32(2,3)14-26-33(15-39-4,20-10-9-17(34)11-23(20)37)27(18-7-6-8-21(35)28(18)38)29-30(42)40(16-41(26)29)24-13-22(36)19(31(43)44)12-25(24)45-5/h6-13,15,26-27,29H,14,16H2,1-5H3,(H,43,44)/b39-15+.
What are the key properties of 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid?
4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid has a molecular weight of 662.54 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(3-chloro-2-fluorophenyl)-6-(4-chloro-2-fluorophenyl)-5-(2,2-dimethylpropyl)-6-(methyliminomethyl)-1-oxo-3,5,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-2-fluoro-5-methoxybenzoic acid is sourced from PubChem (CID 123324583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).