1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane

C26H37F4N9O — CID 178001072

About 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane

1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane (PubChem CID 178001072) has the molecular formula C26H37F4N9O and a molecular weight of 567.64 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane.

Molecular Properties

• Compound Name: 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane
• PubChem CID: 178001072
• Molecular Formula: C26H37F4N9O
• Molecular Weight: 567.64 g/mol
• Exact Mass: 567.31
• IUPAC Name: 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane
• SMILES: C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C(C)=O)CC4(F)F)nc(NC)c23)nc1C.CC.CC(F)CF
• InChI: InChI=1S/C21H25F2N9O.C3H6F2.C2H6/c1-12-15(29-25-4)5-6-16(26-12)14-7-10-32-18(14)19(24-3)28-20(30-32)27-17-8-9-31(13(2)33)11-21(17,22)23;1-3(5)2-4;1-2/h5-7,10,17H,8-9,11H2,1-4H3,(H2,24,27,28,30);3H,2H2,1H3;1-2H3/b29-25+
• InChIKey: CMIORQDYRKQOLD-UAJPIOKXSA-N
• XLogP: 5.86
• TPSA: 112.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane?

The IUPAC name of 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane (CID 178001072) is 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane.

What is the SMILES notation for 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane?

The canonical SMILES for 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane is C/N=N/c1ccc(-c2ccn3nc(NC4CCN(C(C)=O)CC4(F)F)nc(NC)c23)nc1C.CC.CC(F)CF.

What is the InChIKey of 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane?

The InChIKey is CMIORQDYRKQOLD-UAJPIOKXSA-N. The full InChI is InChI=1S/C21H25F2N9O.C3H6F2.C2H6/c1-12-15(29-25-4)5-6-16(26-12)14-7-10-32-18(14)19(24-3)28-20(30-32)27-17-8-9-31(13(2)33)11-21(17,22)23;1-3(5)2-4;1-2/h5-7,10,17H,8-9,11H2,1-4H3,(H2,24,27,28,30);3H,2H2,1H3;1-2H3/b29-25+;;.

What are the key properties of 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane?

1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane has a molecular weight of 567.64 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-difluoro-4-[[4-(methylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]piperidin-1-yl]ethanone;1,2-difluoropropane;ethane is sourced from PubChem (CID 178001072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).