6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile

C26H24N8 — CID 58529572

IUPAC6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile
SMILESN#Cc1c2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2nn1Cc1ccccc1
InChIInChI=1S/C26H24N8/c27-14-24-20-7-6-19(12-22(20)32-33(24)15-17-4-2-1-3-5-17)21-13-23(18-8-10-29-11-9-18)34-25(21)26(28)30-16-31-34/h1-7,12-13,16,18,29H,8-11,15H2,(H2,28,30,31)
InChIKeyXGRXKKWQQIQZMU-UHFFFAOYSA-N
MW448.53 g/mol
LogP3.72
Rot. Bonds4

About 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile

6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile (PubChem CID 58529572) has the molecular formula C26H24N8 and a molecular weight of 448.53 g/mol. Its IUPAC name is 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile
PubChem CID58529572
Molecular FormulaC26H24N8
Molecular Weight448.53 g/mol
Exact Mass448.21
IUPAC Name6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile
SMILESN#Cc1c2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2nn1Cc1ccccc1
InChIInChI=1S/C26H24N8/c27-14-24-20-7-6-19(12-22(20)32-33(24)15-17-4-2-1-3-5-17)21-13-23(18-8-10-29-11-9-18)34-25(21)26(28)30-16-31-34/h1-7,12-13,16,18,29H,8-11,15H2,(H2,28,30,31)
InChIKeyXGRXKKWQQIQZMU-UHFFFAOYSA-N
XLogP3.72
TPSA109.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile?
The IUPAC name of 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile (CID 58529572) is 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile.
What is the SMILES notation for 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile?
The canonical SMILES for 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile is N#Cc1c2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2nn1Cc1ccccc1.
What is the InChIKey of 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile?
The InChIKey is XGRXKKWQQIQZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8/c27-14-24-20-7-6-19(12-22(20)32-33(24)15-17-4-2-1-3-5-17)21-13-23(18-8-10-29-11-9-18)34-25(21)26(28)30-16-31-34/h1-7,12-13,16,18,29H,8-11,15H2,(H2,28,30,31).
What are the key properties of 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile?
6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile has a molecular weight of 448.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-benzylindazole-3-carbonitrile is sourced from PubChem (CID 58529572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).