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

C31H29Cl2FN4O5 — CID 88924886

About 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

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 (PubChem CID 88924886) has the molecular formula C31H29Cl2FN4O5 and a molecular weight of 627.50 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 88924886
• Molecular Formula: C31H29Cl2FN4O5
• Molecular Weight: 627.50 g/mol
• Exact Mass: 626.15
• IUPAC Name: 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
• SMILES: COc1cc(C(=O)O)ccc1N1CN2[C@@H](CC(C)(C)C)C3(C(=O)Nc4nc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@@H]2C1=O
• InChI: InChI=1S/C31H29Cl2FN4O5/c1-30(2,3)13-21-31(17-9-11-22(33)35-26(17)36-29(31)42)23(16-6-5-7-18(32)24(16)34)25-27(39)37(14-38(21)25)19-10-8-15(28(40)41)12-20(19)43-4/h5-12,21,23,25H,13-14H2,1-4H3,(H,40,41)(H,35,36,42)/t21-,23-,25+,31?/m0/s1
• InChIKey: RDZOPNWKQPXOKY-WWFAVPTOSA-N
• XLogP: 5.70
• TPSA: 112.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.50
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(C(=O)O)ccc1N1CN2[C@@H](CC(C)(C)C)C3(C(=O)Nc4nc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@@H]2C1=O.

What is the InChIKey of 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?

The InChIKey is RDZOPNWKQPXOKY-WWFAVPTOSA-N. The full InChI is InChI=1S/C31H29Cl2FN4O5/c1-30(2,3)13-21-31(17-9-11-22(33)35-26(17)36-29(31)42)23(16-6-5-7-18(32)24(16)34)25-27(39)37(14-38(21)25)19-10-8-15(28(40)41)12-20(19)43-4/h5-12,21,23,25H,13-14H2,1-4H3,(H,40,41)(H,35,36,42)/t21-,23-,25+,31?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 627.50 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 88924886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).