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

C22H17FN8O2S — CID 90386212

IUPAC5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4F)ccn3n2)c1
InChIInChI=1S/C22H17FN8O2S/c23-19-4-2-1-3-17(19)18-5-8-31-20(18)22(28-12-15-11-25-6-7-27-15)29-21(30-31)14-9-16(13-26-10-14)34(24,32)33/h1-11,13H,12H2,(H2,24,32,33)(H,28,29,30)
InChIKeyKKQIPGDBOZMISQ-UHFFFAOYSA-N
MW476.50 g/mol
LogP2.65
Rot. Bonds6

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

5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 90386212) has the molecular formula C22H17FN8O2S and a molecular weight of 476.50 g/mol. Its IUPAC name is 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID90386212
Molecular FormulaC22H17FN8O2S
Molecular Weight476.50 g/mol
Exact Mass476.12
IUPAC Name5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4F)ccn3n2)c1
InChIInChI=1S/C22H17FN8O2S/c23-19-4-2-1-3-17(19)18-5-8-31-20(18)22(28-12-15-11-25-6-7-27-15)29-21(30-31)14-9-16(13-26-10-14)34(24,32)33/h1-11,13H,12H2,(H2,24,32,33)(H,28,29,30)
InChIKeyKKQIPGDBOZMISQ-UHFFFAOYSA-N
XLogP2.65
TPSA141.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 90386212) is 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NCc3cnccn3)c3c(-c4ccccc4F)ccn3n2)c1.
What is the InChIKey of 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is KKQIPGDBOZMISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O2S/c23-19-4-2-1-3-17(19)18-5-8-31-20(18)22(28-12-15-11-25-6-7-27-15)29-21(30-31)14-9-16(13-26-10-14)34(24,32)33/h1-11,13H,12H2,(H2,24,32,33)(H,28,29,30).
What are the key properties of 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 476.50 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-fluorophenyl)-4-(pyrazin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 90386212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).