2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

C32H32FN7O3 — CID 178135510

About 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide

2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (PubChem CID 178135510) has the molecular formula C32H32FN7O3 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• PubChem CID: 178135510
• Molecular Formula: C32H32FN7O3
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.26
• IUPAC Name: 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide
• SMILES: N#Cc1ccc(COc2cccc(N3C[C@H]4CN(Cc5nc6ccc(C(N)=O)cc6n5C[C@@H]5CCO5)C[C@H]4C3)n2)c(F)c1
• InChI: InChI=1S/C32H32FN7O3/c33-26-10-20(12-34)4-5-22(26)19-43-31-3-1-2-29(37-31)39-15-23-13-38(14-24(23)16-39)18-30-36-27-7-6-21(32(35)41)11-28(27)40(30)17-25-8-9-42-25/h1-7,10-11,23-25H,8-9,13-19H2,(H2,35,41)/t23-,24+,25-/m0/s1
• InChIKey: MGJCWZWVYZSRIP-GVAUOCQISA-N
• XLogP: 3.48
• TPSA: 122.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The IUPAC name of 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide (CID 178135510) is 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide.

What is the SMILES notation for 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The canonical SMILES for 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is N#Cc1ccc(COc2cccc(N3C[C@H]4CN(Cc5nc6ccc(C(N)=O)cc6n5C[C@@H]5CCO5)C[C@H]4C3)n2)c(F)c1.

What is the InChIKey of 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

The InChIKey is MGJCWZWVYZSRIP-GVAUOCQISA-N. The full InChI is InChI=1S/C32H32FN7O3/c33-26-10-20(12-34)4-5-22(26)19-43-31-3-1-2-29(37-31)39-15-23-13-38(14-24(23)16-39)18-30-36-27-7-6-21(32(35)41)11-28(27)40(30)17-25-8-9-42-25/h1-7,10-11,23-25H,8-9,13-19H2,(H2,35,41)/t23-,24+,25-/m0/s1.

What are the key properties of 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide?

2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide has a molecular weight of 581.65 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3aS,6aR)-5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 178135510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).