N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide

C27H33F3N8O3 — CID 167210002

About N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide

N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide (PubChem CID 167210002) has the molecular formula C27H33F3N8O3 and a molecular weight of 574.61 g/mol. Its IUPAC name is N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide.

Molecular Properties

• Compound Name: N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide
• PubChem CID: 167210002
• Molecular Formula: C27H33F3N8O3
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.26
• IUPAC Name: N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide
• SMILES: CC(C)=CC(=O)CCC(=O)NCCNCc1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1
• InChI: InChI=1S/C27H33F3N8O3/c1-17(2)11-19(39)3-4-24(40)33-6-5-32-14-18-12-22-26(37-7-9-41-10-8-37)35-25(36-38(22)16-18)20-15-34-23(31)13-21(20)27(28,29)30/h11-13,15-16,32H,3-10,14H2,1-2H3,(H2,31,34)(H,33,40)
• InChIKey: RMOYRXAKXMSJRS-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 139.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide?

The IUPAC name of N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide (CID 167210002) is N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide.

What is the SMILES notation for N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide?

The canonical SMILES for N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide is CC(C)=CC(=O)CCC(=O)NCCNCc1cc2c(N3CCOCC3)nc(-c3cnc(N)cc3C(F)(F)F)nn2c1.

What is the InChIKey of N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide?

The InChIKey is RMOYRXAKXMSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N8O3/c1-17(2)11-19(39)3-4-24(40)33-6-5-32-14-18-12-22-26(37-7-9-41-10-8-37)35-25(36-38(22)16-18)20-15-34-23(31)13-21(20)27(28,29)30/h11-13,15-16,32H,3-10,14H2,1-2H3,(H2,31,34)(H,33,40).

What are the key properties of N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide?

N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide has a molecular weight of 574.61 g/mol, XLogP of 2.75, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-6-yl]methylamino]ethyl]-6-methyl-4-oxohept-5-enamide is sourced from PubChem (CID 167210002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).