6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane

C25H34F3N9O — CID 178001387

About 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane

6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane (PubChem CID 178001387) has the molecular formula C25H34F3N9O and a molecular weight of 533.60 g/mol. Its IUPAC name is 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane.

Molecular Properties

• Compound Name: 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane
• PubChem CID: 178001387
• Molecular Formula: C25H34F3N9O
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.28
• IUPAC Name: 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane
• SMILES: C/N=N/c1ccc(-c2c(F)cn3nc(NC4CCN(C5COC5)CC4F)nc(NC)c23)nc1C.CCCF
• InChI: InChI=1S/C22H27F2N9O.C3H7F/c1-12-16(30-26-3)4-5-18(27-12)19-15(24)9-33-20(19)21(25-2)29-22(31-33)28-17-6-7-32(8-14(17)23)13-10-34-11-13;1-2-3-4/h4-5,9,13-14,17H,6-8,10-11H2,1-3H3,(H2,25,28,29,31);2-3H2,1H3/b30-26+
• InChIKey: KWIKDULVXINNQI-REAKUJNMSA-N
• XLogP: 4.58
• TPSA: 104.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane?

The IUPAC name of 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane (CID 178001387) is 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane.

What is the SMILES notation for 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane?

The canonical SMILES for 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane is C/N=N/c1ccc(-c2c(F)cn3nc(NC4CCN(C5COC5)CC4F)nc(NC)c23)nc1C.CCCF.

What is the InChIKey of 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane?

The InChIKey is KWIKDULVXINNQI-REAKUJNMSA-N. The full InChI is InChI=1S/C22H27F2N9O.C3H7F/c1-12-16(30-26-3)4-5-18(27-12)19-15(24)9-33-20(19)21(25-2)29-22(31-33)28-17-6-7-32(8-14(17)23)13-10-34-11-13;1-2-3-4/h4-5,9,13-14,17H,6-8,10-11H2,1-3H3,(H2,25,28,29,31);2-3H2,1H3/b30-26+;.

What are the key properties of 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane?

6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane has a molecular weight of 533.60 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-N-[3-fluoro-1-(oxetan-3-yl)piperidin-4-yl]-4-N-methyl-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-fluoropropane is sourced from PubChem (CID 178001387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).