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

C25H19F3N6O2S — CID 78322097

IUPAC5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NC(c3ccccc3)C(F)(F)F)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H19F3N6O2S/c26-25(27,28)22(17-9-5-2-6-10-17)31-24-21-20(16-7-3-1-4-8-16)11-12-34(21)33-23(32-24)18-13-19(15-30-14-18)37(29,35)36/h1-15,22H,(H2,29,35,36)(H,31,32,33)
InChIKeySTFDNCBDEBFHBH-UHFFFAOYSA-N
MW524.53 g/mol
LogP4.82
Rot. Bonds6

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

5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (PubChem CID 78322097) has the molecular formula C25H19F3N6O2S and a molecular weight of 524.53 g/mol. Its IUPAC name is 5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
PubChem CID78322097
Molecular FormulaC25H19F3N6O2S
Molecular Weight524.53 g/mol
Exact Mass524.12
IUPAC Name5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide
SMILESNS(=O)(=O)c1cncc(-c2nc(NC(c3ccccc3)C(F)(F)F)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H19F3N6O2S/c26-25(27,28)22(17-9-5-2-6-10-17)31-24-21-20(16-7-3-1-4-8-16)11-12-34(21)33-23(32-24)18-13-19(15-30-14-18)37(29,35)36/h1-15,22H,(H2,29,35,36)(H,31,32,33)
InChIKeySTFDNCBDEBFHBH-UHFFFAOYSA-N
XLogP4.82
TPSA115.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.53
LogP ≤ 54.82
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-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The IUPAC name of 5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide (CID 78322097) is 5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The canonical SMILES for 5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is NS(=O)(=O)c1cncc(-c2nc(NC(c3ccccc3)C(F)(F)F)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
The InChIKey is STFDNCBDEBFHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O2S/c26-25(27,28)22(17-9-5-2-6-10-17)31-24-21-20(16-7-3-1-4-8-16)11-12-34(21)33-23(32-24)18-13-19(15-30-14-18)37(29,35)36/h1-15,22H,(H2,29,35,36)(H,31,32,33).
What are the key properties of 5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide?
5-[5-phenyl-4-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide has a molecular weight of 524.53 g/mol, XLogP of 4.82, 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-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]pyridine-3-sulfonamide is sourced from PubChem (CID 78322097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).