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

C32H30FN7O4 — CID 170764707

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

methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (PubChem CID 170764707) has the molecular formula C32H30FN7O4 and a molecular weight of 595.64 g/mol. Its IUPAC name is methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• PubChem CID: 170764707
• Molecular Formula: C32H30FN7O4
• Molecular Weight: 595.64 g/mol
• Exact Mass: 595.23
• IUPAC Name: methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
• SMILES: COC(=O)c1ccc2nc(CN3CC4=C(C3)CN(c3nccc(OCc5ccc(C#N)cc5F)n3)C4)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H30FN7O4/c1-42-31(41)21-4-5-27-28(11-21)40(17-25-7-9-43-25)29(36-27)18-38-13-23-15-39(16-24(23)14-38)32-35-8-6-30(37-32)44-19-22-3-2-20(12-34)10-26(22)33/h2-6,8,10-11,25H,7,9,13-19H2,1H3/t25-/m0/s1
• InChIKey: INNHEJPVMHWFPE-VWLOTQADSA-N
• XLogP: 3.62
• TPSA: 118.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.64
LogP ≤ 5	3.62
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-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate (CID 170764707) is methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate.

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

The canonical SMILES for methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CC4=C(C3)CN(c3nccc(OCc5ccc(C#N)cc5F)n3)C4)n(C[C@@H]3CCO3)c2c1.

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

The InChIKey is INNHEJPVMHWFPE-VWLOTQADSA-N. The full InChI is InChI=1S/C32H30FN7O4/c1-42-31(41)21-4-5-27-28(11-21)40(17-25-7-9-43-25)29(36-27)18-38-13-23-15-39(16-24(23)14-38)32-35-8-6-30(37-32)44-19-22-3-2-20(12-34)10-26(22)33/h2-6,8,10-11,25H,7,9,13-19H2,1H3/t25-/m0/s1.

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

methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate has a molecular weight of 595.64 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[5-[4-[(4-cyano-2-fluorophenyl)methoxy]pyrimidin-2-yl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 170764707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).