1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

C22H33F3N8 — CID 171551148

IUPAC1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESC/N=N/c1ccc(-c2ccn3nc(NCC(C)(C)F)nc(N)c23)nc1C.CC.CCC(F)F
InChIInChI=1S/C17H21FN8.C3H6F2.C2H6/c1-10-12(24-20-4)5-6-13(22-10)11-7-8-26-14(11)15(19)23-16(25-26)21-9-17(2,3)18;1-2-3(4)5;1-2/h5-8H,9H2,1-4H3,(H3,19,21,23,25);3H,2H2,1H3;1-2H3/b24-20+;;
InChIKeyIQJXIKHYAYZYFJ-CNJXWVOHSA-N
MW466.56 g/mol
LogP6.24
Rot. Bonds6

About 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine

1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (PubChem CID 171551148) has the molecular formula C22H33F3N8 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.

Molecular Properties

Compound Name1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
PubChem CID171551148
Molecular FormulaC22H33F3N8
Molecular Weight466.56 g/mol
Exact Mass466.28
IUPAC Name1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
SMILESC/N=N/c1ccc(-c2ccn3nc(NCC(C)(C)F)nc(N)c23)nc1C.CC.CCC(F)F
InChIInChI=1S/C17H21FN8.C3H6F2.C2H6/c1-10-12(24-20-4)5-6-13(22-10)11-7-8-26-14(11)15(19)23-16(25-26)21-9-17(2,3)18;1-2-3(4)5;1-2/h5-8H,9H2,1-4H3,(H3,19,21,23,25);3H,2H2,1H3;1-2H3/b24-20+;;
InChIKeyIQJXIKHYAYZYFJ-CNJXWVOHSA-N
XLogP6.24
TPSA105.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.56
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The IUPAC name of 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine (CID 171551148) is 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine.
What is the SMILES notation for 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The canonical SMILES for 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is C/N=N/c1ccc(-c2ccn3nc(NCC(C)(C)F)nc(N)c23)nc1C.CC.CCC(F)F.
What is the InChIKey of 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
The InChIKey is IQJXIKHYAYZYFJ-CNJXWVOHSA-N. The full InChI is InChI=1S/C17H21FN8.C3H6F2.C2H6/c1-10-12(24-20-4)5-6-13(22-10)11-7-8-26-14(11)15(19)23-16(25-26)21-9-17(2,3)18;1-2-3(4)5;1-2/h5-8H,9H2,1-4H3,(H3,19,21,23,25);3H,2H2,1H3;1-2H3/b24-20+;;.
What are the key properties of 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine?
1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine has a molecular weight of 466.56 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoropropane;ethane;2-N-(2-fluoro-2-methylpropyl)-5-[6-methyl-5-(methyldiazenyl)-2-pyridinyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine is sourced from PubChem (CID 171551148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).