5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

C25H22N6O2S — CID 78323974

IUPAC5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(Nc1nc(-c2cncc(S(N)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C25H22N6O2S/c1-17(18-8-4-2-5-9-18)28-25-23-22(19-10-6-3-7-11-19)12-13-31(23)30-24(29-25)20-14-21(16-27-15-20)34(26,32)33/h2-17H,1H3,(H2,26,32,33)(H,28,29,30)
InChIKeyNYTIJPKUZLTUIH-UHFFFAOYSA-N
MW470.56 g/mol
LogP4.28
Rot. Bonds6

About 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide

5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 78323974) has the molecular formula C25H22N6O2S and a molecular weight of 470.56 g/mol. Its IUPAC name is 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID78323974
Molecular FormulaC25H22N6O2S
Molecular Weight470.56 g/mol
Exact Mass470.15
IUPAC Name5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESCC(Nc1nc(-c2cncc(S(N)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccccc1
InChIInChI=1S/C25H22N6O2S/c1-17(18-8-4-2-5-9-18)28-25-23-22(19-10-6-3-7-11-19)12-13-31(23)30-24(29-25)20-14-21(16-27-15-20)34(26,32)33/h2-17H,1H3,(H2,26,32,33)(H,28,29,30)
InChIKeyNYTIJPKUZLTUIH-UHFFFAOYSA-N
XLogP4.28
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 78323974) is 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is CC(Nc1nc(-c2cncc(S(N)(=O)=O)c2)nn2ccc(-c3ccccc3)c12)c1ccccc1.
What is the InChIKey of 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is NYTIJPKUZLTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2S/c1-17(18-8-4-2-5-9-18)28-25-23-22(19-10-6-3-7-11-19)12-13-31(23)30-24(29-25)20-14-21(16-27-15-20)34(26,32)33/h2-17H,1H3,(H2,26,32,33)(H,28,29,30).
What are the key properties of 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 470.56 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-phenyl-4-(1-phenylethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 78323974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).