5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C34H34N6 — CID 58529855

IUPAC5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(CCC4CCCCC4)c3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C34H34N6/c35-34-33-30(27-16-17-29-22-39(38-31(29)19-27)21-26-10-5-2-6-11-26)20-32(40(33)37-23-36-34)28-13-7-12-25(18-28)15-14-24-8-3-1-4-9-24/h2,5-7,10-13,16-20,22-24H,1,3-4,8-9,14-15,21H2,(H2,35,36,37)
InChIKeyCJRNVFYBKVDIAA-UHFFFAOYSA-N
MW526.69 g/mol
LogP7.56
Rot. Bonds7

About 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529855) has the molecular formula C34H34N6 and a molecular weight of 526.69 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529855
Molecular FormulaC34H34N6
Molecular Weight526.69 g/mol
Exact Mass526.28
IUPAC Name5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESNc1ncnn2c(-c3cccc(CCC4CCCCC4)c3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C34H34N6/c35-34-33-30(27-16-17-29-22-39(38-31(29)19-27)21-26-10-5-2-6-11-26)20-32(40(33)37-23-36-34)28-13-7-12-25(18-28)15-14-24-8-3-1-4-9-24/h2,5-7,10-13,16-20,22-24H,1,3-4,8-9,14-15,21H2,(H2,35,36,37)
InChIKeyCJRNVFYBKVDIAA-UHFFFAOYSA-N
XLogP7.56
TPSA74.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.69
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529855) is 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is Nc1ncnn2c(-c3cccc(CCC4CCCCC4)c3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is CJRNVFYBKVDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6/c35-34-33-30(27-16-17-29-22-39(38-31(29)19-27)21-26-10-5-2-6-11-26)20-32(40(33)37-23-36-34)28-13-7-12-25(18-28)15-14-24-8-3-1-4-9-24/h2,5-7,10-13,16-20,22-24H,1,3-4,8-9,14-15,21H2,(H2,35,36,37).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 526.69 g/mol, XLogP of 7.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[3-(2-cyclohexylethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).