acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one

C22H22F3N5O4S — CID 145068358

About acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one

acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one (PubChem CID 145068358) has the molecular formula C22H22F3N5O4S and a molecular weight of 509.51 g/mol. Its IUPAC name is acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one.

Molecular Properties

• Compound Name: acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one
• PubChem CID: 145068358
• Molecular Formula: C22H22F3N5O4S
• Molecular Weight: 509.51 g/mol
• Exact Mass: 509.13
• IUPAC Name: acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one
• SMILES: C#C.CC1(C)OCCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2S(C)(=O)=O)C1=O
• InChI: InChI=1S/C20H20F3N5O4S.C2H2/c1-19(2)18(29)27(6-7-32-19)14-8-11(4-5-15(14)33(3,30)31)13-9-12(20(21,22)23)16-17(24)25-10-26-28(13)16;1-2/h4-5,8-10H,6-7H2,1-3H3,(H2,24,25,26);1-2H
• InChIKey: OWMMUTNDVBLJRJ-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 119.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.51
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one?

The IUPAC name of acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one (CID 145068358) is acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one.

What is the SMILES notation for acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one?

The canonical SMILES for acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one is C#C.CC1(C)OCCN(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2S(C)(=O)=O)C1=O.

What is the InChIKey of acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one?

The InChIKey is OWMMUTNDVBLJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4S.C2H2/c1-19(2)18(29)27(6-7-32-19)14-8-11(4-5-15(14)33(3,30)31)13-9-12(20(21,22)23)16-17(24)25-10-26-28(13)16;1-2/h4-5,8-10H,6-7H2,1-3H3,(H2,24,25,26);1-2H.

What are the key properties of acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one?

acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one has a molecular weight of 509.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[5-[4-amino-5-(trifluoromethyl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-2-methylsulfonylphenyl]-2,2-dimethylmorpholin-3-one is sourced from PubChem (CID 145068358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).