ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

C29H33F3N8O5 — CID 167209835

About ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate

ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (PubChem CID 167209835) has the molecular formula C29H33F3N8O5 and a molecular weight of 630.63 g/mol. Its IUPAC name is ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• PubChem CID: 167209835
• Molecular Formula: C29H33F3N8O5
• Molecular Weight: 630.63 g/mol
• Exact Mass: 630.25
• IUPAC Name: ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate
• SMILES: CC#CC(=O)CCC(=O)NCCNCc1cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)OCC)cc3C(F)(F)F)nn2c1
• InChI: InChI=1S/C29H33F3N8O5/c1-3-5-20(41)6-7-25(42)34-9-8-33-16-19-14-23-27(39-10-12-44-13-11-39)37-26(38-40(23)18-19)21-17-35-24(36-28(43)45-4-2)15-22(21)29(30,31)32/h14-15,17-18,33H,4,6-13,16H2,1-2H3,(H,34,42)(H,35,36,43)
• InChIKey: XWGOBPUVKRLSKV-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 152.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.63
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The IUPAC name of ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate (CID 167209835) is ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate.

What is the SMILES notation for ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The canonical SMILES for ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is CC#CC(=O)CCC(=O)NCCNCc1cc2c(N3CCOCC3)nc(-c3cnc(NC(=O)OCC)cc3C(F)(F)F)nn2c1.

What is the InChIKey of ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

The InChIKey is XWGOBPUVKRLSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N8O5/c1-3-5-20(41)6-7-25(42)34-9-8-33-16-19-14-23-27(39-10-12-44-13-11-39)37-26(38-40(23)18-19)21-17-35-24(36-28(43)45-4-2)15-22(21)29(30,31)32/h14-15,17-18,33H,4,6-13,16H2,1-2H3,(H,34,42)(H,35,36,43).

What are the key properties of ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate?

ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate has a molecular weight of 630.63 g/mol, XLogP of 2.79, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[5-[4-morpholin-4-yl-6-[[2-(4-oxohept-5-ynoylamino)ethylamino]methyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)-2-pyridinyl]carbamate is sourced from PubChem (CID 167209835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).