(E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one

C34H38N8O3 — CID 170967330

About (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one

(E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one (PubChem CID 170967330) has the molecular formula C34H38N8O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
• PubChem CID: 170967330
• Molecular Formula: C34H38N8O3
• Molecular Weight: 606.73 g/mol
• Exact Mass: 606.31
• IUPAC Name: (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one
• SMILES: Cc1cc(Nc2ncnn3ccc(C4CCN(C(=O)/C=C/CN5CCC(O)C5)CC4)c23)ccc1Oc1ccc2c(c1)ncn2C
• InChI: InChI=1S/C34H38N8O3/c1-23-18-25(5-8-31(23)45-27-6-7-30-29(19-27)36-22-39(30)2)38-34-33-28(12-17-42(33)37-21-35-34)24-9-15-41(16-10-24)32(44)4-3-13-40-14-11-26(43)20-40/h3-8,12,17-19,21-22,24,26,43H,9-11,13-16,20H2,1-2H3,(H,35,37,38)/b4-3+
• InChIKey: YCVWHALDCGNJOZ-ONEGZZNKSA-N
• XLogP: 4.79
• TPSA: 113.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.73
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one (CID 170967330) is (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one is Cc1cc(Nc2ncnn3ccc(C4CCN(C(=O)/C=C/CN5CCC(O)C5)CC4)c23)ccc1Oc1ccc2c(c1)ncn2C.

What is the InChIKey of (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

The InChIKey is YCVWHALDCGNJOZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C34H38N8O3/c1-23-18-25(5-8-31(23)45-27-6-7-30-29(19-27)36-22-39(30)2)38-34-33-28(12-17-42(33)37-21-35-34)24-9-15-41(16-10-24)32(44)4-3-13-40-14-11-26(43)20-40/h3-8,12,17-19,21-22,24,26,43H,9-11,13-16,20H2,1-2H3,(H,35,37,38)/b4-3+.

What are the key properties of (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one?

(E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one has a molecular weight of 606.73 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(3-hydroxypyrrolidin-1-yl)-1-[4-[4-[3-methyl-4-(1-methylbenzimidazol-5-yl)oxyanilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 170967330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).