1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

C26H35F3N8O — CID 178001363

About 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone

1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (PubChem CID 178001363) has the molecular formula C26H35F3N8O and a molecular weight of 532.62 g/mol. Its IUPAC name is 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
• PubChem CID: 178001363
• Molecular Formula: C26H35F3N8O
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.29
• IUPAC Name: 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone
• SMILES: C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C(C)=O)CC4F)nc(NC)c23)cc1C.CC(CF)CF
• InChI: InChI=1S/C22H27FN8O.C4H8F2/c1-13-11-15(5-6-18(13)28-25-4)16-7-10-31-20(16)21(24-3)27-22(29-31)26-19-8-9-30(14(2)32)12-17(19)23;1-4(2-5)3-6/h5-7,10-11,17,19H,8-9,12H2,1-4H3,(H2,24,26,27,29);4H,2-3H2,1H3/b28-25+
• InChIKey: YDVSLGPYSIMVGA-KZAGWHOFSA-N
• XLogP: 5.39
• TPSA: 99.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

The IUPAC name of 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone (CID 178001363) is 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone.

What is the SMILES notation for 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

The canonical SMILES for 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C(C)=O)CC4F)nc(NC)c23)cc1C.CC(CF)CF.

What is the InChIKey of 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

The InChIKey is YDVSLGPYSIMVGA-KZAGWHOFSA-N. The full InChI is InChI=1S/C22H27FN8O.C4H8F2/c1-13-11-15(5-6-18(13)28-25-4)16-7-10-31-20(16)21(24-3)27-22(29-31)26-19-8-9-30(14(2)32)12-17(19)23;1-4(2-5)3-6/h5-7,10-11,17,19H,8-9,12H2,1-4H3,(H2,24,26,27,29);4H,2-3H2,1H3/b28-25+;.

What are the key properties of 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone?

1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone has a molecular weight of 532.62 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-difluoro-2-methylpropane;1-[3-fluoro-4-[[4-(methylamino)-5-[3-methyl-4-(methyldiazenyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 178001363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).