2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide

C36H36N8O2 — CID 58529824

IUPAC2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCC(c2ccc(C(=O)c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cc2)C1
InChIInChI=1S/C36H36N8O2/c1-41(2)33(45)22-42-16-6-9-28(20-42)25-10-12-26(13-11-25)35(46)32-18-30(34-36(37)38-23-39-44(32)34)27-14-15-29-21-43(40-31(29)17-27)19-24-7-4-3-5-8-24/h3-5,7-8,10-15,17-18,21,23,28H,6,9,16,19-20,22H2,1-2H3,(H2,37,38,39)
InChIKeyDRMPBYNKKPZQBF-UHFFFAOYSA-N
MW612.74 g/mol
LogP4.88
Rot. Bonds8

About 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide

2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide (PubChem CID 58529824) has the molecular formula C36H36N8O2 and a molecular weight of 612.74 g/mol. Its IUPAC name is 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
PubChem CID58529824
Molecular FormulaC36H36N8O2
Molecular Weight612.74 g/mol
Exact Mass612.30
IUPAC Name2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1CCCC(c2ccc(C(=O)c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cc2)C1
InChIInChI=1S/C36H36N8O2/c1-41(2)33(45)22-42-16-6-9-28(20-42)25-10-12-26(13-11-25)35(46)32-18-30(34-36(37)38-23-39-44(32)34)27-14-15-29-21-43(40-31(29)17-27)19-24-7-4-3-5-8-24/h3-5,7-8,10-15,17-18,21,23,28H,6,9,16,19-20,22H2,1-2H3,(H2,37,38,39)
InChIKeyDRMPBYNKKPZQBF-UHFFFAOYSA-N
XLogP4.88
TPSA114.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.74
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide (CID 58529824) is 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCCC(c2ccc(C(=O)c3cc(-c4ccc5cn(Cc6ccccc6)nc5c4)c4c(N)ncnn34)cc2)C1.
What is the InChIKey of 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
The InChIKey is DRMPBYNKKPZQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O2/c1-41(2)33(45)22-42-16-6-9-28(20-42)25-10-12-26(13-11-25)35(46)32-18-30(34-36(37)38-23-39-44(32)34)27-14-15-29-21-43(40-31(29)17-27)19-24-7-4-3-5-8-24/h3-5,7-8,10-15,17-18,21,23,28H,6,9,16,19-20,22H2,1-2H3,(H2,37,38,39).
What are the key properties of 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide?
2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide has a molecular weight of 612.74 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-amino-5-(2-benzylindazol-6-yl)pyrrolo[2,1-f][1,2,4]triazine-7-carbonyl]phenyl]piperidin-1-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 58529824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).