2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile

C33H32N10 — CID 58529918

IUPAC2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H32N10/c34-20-26-8-4-12-36-33(26)41-16-14-40(15-17-41)13-5-9-28-19-29(31-32(35)37-23-38-43(28)31)25-10-11-27-22-42(39-30(27)18-25)21-24-6-2-1-3-7-24/h1-4,6-8,10-12,18-19,22-23H,5,9,13-17,21H2,(H2,35,37,38)
InChIKeyHKHKBIGEANKPDK-UHFFFAOYSA-N
MW568.69 g/mol
LogP4.40
Rot. Bonds8

About 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile

2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 58529918) has the molecular formula C33H32N10 and a molecular weight of 568.69 g/mol. Its IUPAC name is 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID58529918
Molecular FormulaC33H32N10
Molecular Weight568.69 g/mol
Exact Mass568.28
IUPAC Name2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1
InChIInChI=1S/C33H32N10/c34-20-26-8-4-12-36-33(26)41-16-14-40(15-17-41)13-5-9-28-19-29(31-32(35)37-23-38-43(28)31)25-10-11-27-22-42(39-30(27)18-25)21-24-6-2-1-3-7-24/h1-4,6-8,10-12,18-19,22-23H,5,9,13-17,21H2,(H2,35,37,38)
InChIKeyHKHKBIGEANKPDK-UHFFFAOYSA-N
XLogP4.40
TPSA117.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.69
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 58529918) is 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile is N#Cc1cccnc1N1CCN(CCCc2cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c3c(N)ncnn23)CC1.
What is the InChIKey of 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is HKHKBIGEANKPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N10/c34-20-26-8-4-12-36-33(26)41-16-14-40(15-17-41)13-5-9-28-19-29(31-32(35)37-23-38-43(28)31)25-10-11-27-22-42(39-30(27)18-25)21-24-6-2-1-3-7-24/h1-4,6-8,10-12,18-19,22-23H,5,9,13-17,21H2,(H2,35,37,38).
What are the key properties of 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile?
2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 568.69 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]propyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 58529918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).