[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

C35H33FN8O — CID 58529767

IUPAC[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESNc1ncnn2c(C3CCN(C(=O)C4NCCc5cc(F)ccc54)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C35H33FN8O/c36-27-8-9-28-25(16-27)10-13-38-32(28)35(45)42-14-11-23(12-15-42)31-18-29(33-34(37)39-21-40-44(31)33)24-6-7-26-20-43(41-30(26)17-24)19-22-4-2-1-3-5-22/h1-9,16-18,20-21,23,32,38H,10-15,19H2,(H2,37,39,40)
InChIKeyOMDBPFKQCRNGLI-UHFFFAOYSA-N
MW600.70 g/mol
LogP5.11
Rot. Bonds5

About [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone

[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (PubChem CID 58529767) has the molecular formula C35H33FN8O and a molecular weight of 600.70 g/mol. Its IUPAC name is [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
PubChem CID58529767
Molecular FormulaC35H33FN8O
Molecular Weight600.70 g/mol
Exact Mass600.28
IUPAC Name[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone
SMILESNc1ncnn2c(C3CCN(C(=O)C4NCCc5cc(F)ccc54)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12
InChIInChI=1S/C35H33FN8O/c36-27-8-9-28-25(16-27)10-13-38-32(28)35(45)42-14-11-23(12-15-42)31-18-29(33-34(37)39-21-40-44(31)33)24-6-7-26-20-43(41-30(26)17-24)19-22-4-2-1-3-5-22/h1-9,16-18,20-21,23,32,38H,10-15,19H2,(H2,37,39,40)
InChIKeyOMDBPFKQCRNGLI-UHFFFAOYSA-N
XLogP5.11
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.70
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The IUPAC name of [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone (CID 58529767) is [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone.
What is the SMILES notation for [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The canonical SMILES for [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is Nc1ncnn2c(C3CCN(C(=O)C4NCCc5cc(F)ccc54)CC3)cc(-c3ccc4cn(Cc5ccccc5)nc4c3)c12.
What is the InChIKey of [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
The InChIKey is OMDBPFKQCRNGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33FN8O/c36-27-8-9-28-25(16-27)10-13-38-32(28)35(45)42-14-11-23(12-15-42)31-18-29(33-34(37)39-21-40-44(31)33)24-6-7-26-20-43(41-30(26)17-24)19-22-4-2-1-3-5-22/h1-9,16-18,20-21,23,32,38H,10-15,19H2,(H2,37,39,40).
What are the key properties of [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone?
[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone has a molecular weight of 600.70 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazin-7-yl]piperidin-1-yl]-(6-fluoro-1,2,3,4-tetrahydroisoquinolin-1-yl)methanone is sourced from PubChem (CID 58529767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).