methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate

C26H21N5O2 — CID 78322100

IUPACmethyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H21N5O2/c1-33-26(32)20-11-7-10-19(16-20)24-29-25(28-17-21-12-5-6-14-27-21)23-22(13-15-31(23)30-24)18-8-3-2-4-9-18/h2-16H,17H2,1H3,(H,28,29,30)
InChIKeyVLRHSHGMEDEAGX-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.86
Rot. Bonds6

About methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate

methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate (PubChem CID 78322100) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate
PubChem CID78322100
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC Namemethyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H21N5O2/c1-33-26(32)20-11-7-10-19(16-20)24-29-25(28-17-21-12-5-6-14-27-21)23-22(13-15-31(23)30-24)18-8-3-2-4-9-18/h2-16H,17H2,1H3,(H,28,29,30)
InChIKeyVLRHSHGMEDEAGX-UHFFFAOYSA-N
XLogP4.86
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate?
The IUPAC name of methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate (CID 78322100) is methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate is COC(=O)c1cccc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate?
The InChIKey is VLRHSHGMEDEAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c1-33-26(32)20-11-7-10-19(16-20)24-29-25(28-17-21-12-5-6-14-27-21)23-22(13-15-31(23)30-24)18-8-3-2-4-9-18/h2-16H,17H2,1H3,(H,28,29,30).
What are the key properties of methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate?
methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate has a molecular weight of 435.49 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]benzoate is sourced from PubChem (CID 78322100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).