5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C23H18ClN7O2S — CID 90386121

About 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386121) has the molecular formula C23H18ClN7O2S and a molecular weight of 491.96 g/mol. Its IUPAC name is 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
• PubChem CID: 90386121
• Molecular Formula: C23H18ClN7O2S
• Molecular Weight: 491.96 g/mol
• Exact Mass: 491.09
• IUPAC Name: 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
• SMILES: NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4Cl)ccn3n2)c1
• InChI: InChI=1S/C23H18ClN7O2S/c24-20-7-2-1-6-18(20)19-8-10-31-21(19)23(28-13-16-5-3-4-9-27-16)29-22(30-31)15-11-17(14-26-12-15)34(25,32)33/h1-12,14H,13H2,(H2,25,32,33)(H,28,29,30)
• InChIKey: ZDJFGRZAUWYFBF-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 128.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.96
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The IUPAC name of 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386121) is 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

What is the SMILES notation for 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The canonical SMILES for 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4Cl)ccn3n2)c1.

What is the InChIKey of 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

The InChIKey is ZDJFGRZAUWYFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O2S/c24-20-7-2-1-6-18(20)19-8-10-31-21(19)23(28-13-16-5-3-4-9-27-16)29-22(30-31)15-11-17(14-26-12-15)34(25,32)33/h1-12,14H,13H2,(H2,25,32,33)(H,28,29,30).

What are the key properties of 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?

5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 491.96 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).