4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane

C28H42F2N8O — CID 178001196

About 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane

4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane (PubChem CID 178001196) has the molecular formula C28H42F2N8O and a molecular weight of 544.70 g/mol. Its IUPAC name is 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane.

Molecular Properties

• Compound Name: 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane
• PubChem CID: 178001196
• Molecular Formula: C28H42F2N8O
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.34
• IUPAC Name: 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane
• SMILES: C/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(O)CC4)nc(NC4CC4)c23)nc1C.CC.CCC(F)F
• InChI: InChI=1S/C23H30N8O.C3H6F2.C2H6/c1-14-18(29-24-3)6-7-19(25-14)17-10-13-31-20(17)21(26-15-4-5-15)28-22(30-31)27-16-8-11-23(2,32)12-9-16;1-2-3(4)5;1-2/h6-7,10,13,15-16,32H,4-5,8-9,11-12H2,1-3H3,(H2,26,27,28,30);3H,2H2,1H3;1-2H3/b29-24+
• InChIKey: XBLQSOQKBOOGOJ-KNPTUQFPSA-N
• XLogP: 7.18
• TPSA: 112.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	3
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 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane?

The IUPAC name of 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane (CID 178001196) is 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane.

What is the SMILES notation for 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane?

The canonical SMILES for 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane is C/N=N/c1ccc(-c2ccn3nc(NC4CCC(C)(O)CC4)nc(NC4CC4)c23)nc1C.CC.CCC(F)F.

What is the InChIKey of 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane?

The InChIKey is XBLQSOQKBOOGOJ-KNPTUQFPSA-N. The full InChI is InChI=1S/C23H30N8O.C3H6F2.C2H6/c1-14-18(29-24-3)6-7-19(25-14)17-10-13-31-20(17)21(26-15-4-5-15)28-22(30-31)27-16-8-11-23(2,32)12-9-16;1-2-3(4)5;1-2/h6-7,10,13,15-16,32H,4-5,8-9,11-12H2,1-3H3,(H2,26,27,28,30);3H,2H2,1H3;1-2H3/b29-24+;;.

What are the key properties of 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane?

4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane has a molecular weight of 544.70 g/mol, XLogP of 7.18, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyclopropylamino)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol;1,1-difluoropropane;ethane is sourced from PubChem (CID 178001196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).