5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C13H13F2N9 — CID 178000930

IUPAC5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N)nc(NC)c23)nc1NC(F)F
InChIInChI=1S/C13H13F2N9/c1-18-11-9-6(4-5-24(9)23-13(16)21-11)7-2-3-8(22-17)10(19-7)20-12(14)15/h2-5,12,17H,1H3,(H,19,20)(H3,16,18,21,23)/b22-17+
InChIKeyFGCWQPUGLWUHFB-OQKWZONESA-N
MW333.31 g/mol
LogP2.71
Rot. Bonds5

About 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 178000930) has the molecular formula C13H13F2N9 and a molecular weight of 333.31 g/mol. Its IUPAC name is 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID178000930
Molecular FormulaC13H13F2N9
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILES[H]/N=N/c1ccc(-c2ccn3nc(N)nc(NC)c23)nc1NC(F)F
InChIInChI=1S/C13H13F2N9/c1-18-11-9-6(4-5-24(9)23-13(16)21-11)7-2-3-8(22-17)10(19-7)20-12(14)15/h2-5,12,17H,1H3,(H,19,20)(H3,16,18,21,23)/b22-17+
InChIKeyFGCWQPUGLWUHFB-OQKWZONESA-N
XLogP2.71
TPSA129.37 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-N-methyl-5-[6-methyl-5-(3-methylpentan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550849
5-[3-(2-fluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 178001056
1,1-difluoropropane;1-ethyl-3,3-difluoropyrrolidine;4-N-methyl-5-[6-methyl-5-(propan-2-ylideneamino)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550886
5-[5-(ethylideneamino)-6-methyl-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551277
3,3-difluoro-1-methylpiperidine;5-[3-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;ethane
CID 178000949
ethane-1,2-diol;methylcyclobutane;4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171550970
(3R)-3-fluoro-1-methylpiperidine;4-N-methyl-5-(1,5-naphthyridin-2-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551078
5-[5-diazenyl-6-(2,2-difluoroethylamino)-2-pyridinyl]-2-N-(3-fluoro-1,3-dimethylpiperidin-4-yl)iodanuidylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552304
5-[3-(2,2-difluoroethyl)triazolo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-[(3R)-3-fluoropyrrolidin-1-yl]ethanone
CID 171551370
2-cyclohexylpropan-2-ol;4-N-methyl-5-(2-methyl-3-propan-2-ylimidazo[4,5-b]pyridin-5-yl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171552317
5-[3-(1,2-difluoroethyl)pyrazolo[1,5-a]pyrimidin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;3,3-difluoro-1-(oxetan-3-yl)piperidine
CID 178001375
5-[3-(2,2-difluoroethyl)imidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine;1-(3,3-difluoropiperidin-1-yl)ethanone
CID 171551584

Frequently Asked Questions

What is the IUPAC name of 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 178000930) is 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is [H]/N=N/c1ccc(-c2ccn3nc(N)nc(NC)c23)nc1NC(F)F.
What is the InChIKey of 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is FGCWQPUGLWUHFB-OQKWZONESA-N. The full InChI is InChI=1S/C13H13F2N9/c1-18-11-9-6(4-5-24(9)23-13(16)21-11)7-2-3-8(22-17)10(19-7)20-12(14)15/h2-5,12,17H,1H3,(H,19,20)(H3,16,18,21,23)/b22-17+.
What are the key properties of 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 333.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-diazenyl-6-(difluoromethylamino)-2-pyridinyl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 178000930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).