2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol

C26H30F2N8O4 — CID 147832995

About 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol

2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol (PubChem CID 147832995) has the molecular formula C26H30F2N8O4 and a molecular weight of 556.57 g/mol. Its IUPAC name is 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol
• PubChem CID: 147832995
• Molecular Formula: C26H30F2N8O4
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.24
• IUPAC Name: 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol
• SMILES: COc1cc(N2CC[C@H]3CN(C)C[C@H]32)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1
• InChI: InChI=1S/C26H30F2N8O4/c1-26(2,37)15-7-16(27)17(28)8-18(15)31-24-29-13-30-25(33-24)32-19-9-21(36(38)39)20(10-23(19)40-4)35-6-5-14-11-34(3)12-22(14)35/h7-10,13-14,22,37H,5-6,11-12H2,1-4H3,(H2,29,30,31,32,33)/t14-,22+/m0/s1
• InChIKey: HRLSZPABUXJDDQ-RCDICMHDSA-N
• XLogP: 3.92
• TPSA: 141.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol?

The IUPAC name of 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol (CID 147832995) is 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol.

What is the SMILES notation for 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol?

The canonical SMILES for 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol is COc1cc(N2CC[C@H]3CN(C)C[C@H]32)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.

What is the InChIKey of 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol?

The InChIKey is HRLSZPABUXJDDQ-RCDICMHDSA-N. The full InChI is InChI=1S/C26H30F2N8O4/c1-26(2,37)15-7-16(27)17(28)8-18(15)31-24-29-13-30-25(33-24)32-19-9-21(36(38)39)20(10-23(19)40-4)35-6-5-14-11-34(3)12-22(14)35/h7-10,13-14,22,37H,5-6,11-12H2,1-4H3,(H2,29,30,31,32,33)/t14-,22+/m0/s1.

What are the key properties of 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol?

2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol has a molecular weight of 556.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[4-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]propan-2-ol is sourced from PubChem (CID 147832995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).