2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C31H29FN6O4 — CID 170764823

About 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 170764823) has the molecular formula C31H29FN6O4 and a molecular weight of 568.61 g/mol. Its IUPAC name is 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 170764823
• Molecular Formula: C31H29FN6O4
• Molecular Weight: 568.61 g/mol
• Exact Mass: 568.22
• IUPAC Name: 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(CN2CC3=C(C2)CN(c2cccc(OCc4ccc(C#N)cc4F)n2)C3)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C31H29FN6O4/c1-41-10-9-38-27-12-21(31(39)40)7-8-26(27)34-29(38)18-36-14-23-16-37(17-24(23)15-36)28-3-2-4-30(35-28)42-19-22-6-5-20(13-33)11-25(22)32/h2-8,11-12H,9-10,14-19H2,1H3,(H,39,40)
• InChIKey: GLRGPQVFUJEGPA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 116.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.61
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 170764823) is 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(CN2CC3=C(C2)CN(c2cccc(OCc4ccc(C#N)cc4F)n2)C3)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is GLRGPQVFUJEGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN6O4/c1-41-10-9-38-27-12-21(31(39)40)7-8-26(27)34-29(38)18-36-14-23-16-37(17-24(23)15-36)28-3-2-4-30(35-28)42-19-22-6-5-20(13-33)11-25(22)32/h2-8,11-12H,9-10,14-19H2,1H3,(H,39,40).

What are the key properties of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 568.61 g/mol, XLogP of 4.00, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170764823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).