2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline

C17H17F3N6O — CID 177156339

IUPAC2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline
SMILES[H]/N=N/c1ccc(-c2c(F)cn3nc(C)nc(OC)c23)cc1NCC(C)(F)F
InChIInChI=1S/C17H17F3N6O/c1-9-23-16(27-3)15-14(11(18)7-26(15)25-9)10-4-5-12(24-21)13(6-10)22-8-17(2,19)20/h4-7,21-22H,8H2,1-3H3/b24-21+
InChIKeyBUPKGJWOTWJTME-DARPEHSRSA-N
MW378.36 g/mol
LogP4.58
Rot. Bonds6

About 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline

2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline (PubChem CID 177156339) has the molecular formula C17H17F3N6O and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline.

Molecular Properties

Compound Name2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline
PubChem CID177156339
Molecular FormulaC17H17F3N6O
Molecular Weight378.36 g/mol
Exact Mass378.14
IUPAC Name2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline
SMILES[H]/N=N/c1ccc(-c2c(F)cn3nc(C)nc(OC)c23)cc1NCC(C)(F)F
InChIInChI=1S/C17H17F3N6O/c1-9-23-16(27-3)15-14(11(18)7-26(15)25-9)10-4-5-12(24-21)13(6-10)22-8-17(2,19)20/h4-7,21-22H,8H2,1-3H3/b24-21+
InChIKeyBUPKGJWOTWJTME-DARPEHSRSA-N
XLogP4.58
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline?
The IUPAC name of 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline (CID 177156339) is 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline.
What is the SMILES notation for 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline?
The canonical SMILES for 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline is [H]/N=N/c1ccc(-c2c(F)cn3nc(C)nc(OC)c23)cc1NCC(C)(F)F.
What is the InChIKey of 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline?
The InChIKey is BUPKGJWOTWJTME-DARPEHSRSA-N. The full InChI is InChI=1S/C17H17F3N6O/c1-9-23-16(27-3)15-14(11(18)7-26(15)25-9)10-4-5-12(24-21)13(6-10)22-8-17(2,19)20/h4-7,21-22H,8H2,1-3H3/b24-21+.
What are the key properties of 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline?
2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline has a molecular weight of 378.36 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazenyl-N-(2,2-difluoropropyl)-5-(6-fluoro-4-methoxy-2-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)aniline is sourced from PubChem (CID 177156339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).