5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H28FN7O — CID 22390490

IUPAC5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)CCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C26H28FN7O/c1-32(2)10-4-12-35-17-20-9-11-33-25(20)26(28-18-30-33)31-23-7-8-24-21(14-23)15-29-34(24)16-19-5-3-6-22(27)13-19/h3,5-9,11,13-15,18H,4,10,12,16-17H2,1-2H3,(H,28,30,31)
InChIKeyNKAFAOZJYRUFSQ-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.48
Rot. Bonds10

About 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 22390490) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID22390490
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCN(C)CCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
InChIInChI=1S/C26H28FN7O/c1-32(2)10-4-12-35-17-20-9-11-33-25(20)26(28-18-30-33)31-23-7-8-24-21(14-23)15-29-34(24)16-19-5-3-6-22(27)13-19/h3,5-9,11,13-15,18H,4,10,12,16-17H2,1-2H3,(H,28,30,31)
InChIKeyNKAFAOZJYRUFSQ-UHFFFAOYSA-N
XLogP4.48
TPSA72.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 22390490) is 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CN(C)CCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12.
What is the InChIKey of 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is NKAFAOZJYRUFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-32(2)10-4-12-35-17-20-9-11-33-25(20)26(28-18-30-33)31-23-7-8-24-21(14-23)15-29-34(24)16-19-5-3-6-22(27)13-19/h3,5-9,11,13-15,18H,4,10,12,16-17H2,1-2H3,(H,28,30,31).
What are the key properties of 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 473.56 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propoxymethyl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 22390490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).