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

C31H30FN7O4 — CID 170764772

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

methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 170764772) has the molecular formula C31H30FN7O4 and a molecular weight of 583.62 g/mol. Its IUPAC name is methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 170764772
• Molecular Formula: C31H30FN7O4
• Molecular Weight: 583.62 g/mol
• Exact Mass: 583.23
• IUPAC Name: methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(CN2CC3=C(C2)CN(c2ccnc(OCc4ccc(C#N)cc4F)n2)C3)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C31H30FN7O4/c1-41-10-9-39-27-12-21(30(40)42-2)5-6-26(27)35-29(39)18-37-14-23-16-38(17-24(23)15-37)28-7-8-34-31(36-28)43-19-22-4-3-20(13-33)11-25(22)32/h3-8,11-12H,9-10,14-19H2,1-2H3
• InChIKey: QSOQWSDXTAXODQ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 118.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.62
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 170764772) is methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(CN2CC3=C(C2)CN(c2ccnc(OCc4ccc(C#N)cc4F)n2)C3)nc2ccc(C(=O)OC)cc21.

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

The InChIKey is QSOQWSDXTAXODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN7O4/c1-41-10-9-39-27-12-21(30(40)42-2)5-6-26(27)35-29(39)18-37-14-23-16-38(17-24(23)15-37)28-7-8-34-31(36-28)43-19-22-4-3-20(13-33)11-25(22)32/h3-8,11-12H,9-10,14-19H2,1-2H3.

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

methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 583.62 g/mol, XLogP of 3.48, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[2-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-4-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 170764772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).