2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide

C25H20F3N7O2S — CID 78320833

IUPAC2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H20F3N7O2S/c26-25(27,28)16-38(36,37)34-20-12-18(13-29-14-20)23-32-24(31-15-19-8-4-5-10-30-19)22-21(9-11-35(22)33-23)17-6-2-1-3-7-17/h1-14,34H,15-16H2,(H,31,32,33)
InChIKeyPGHUZWIUZUSYCC-UHFFFAOYSA-N
MW539.54 g/mol
LogP4.77
Rot. Bonds8

About 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide

2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide (PubChem CID 78320833) has the molecular formula C25H20F3N7O2S and a molecular weight of 539.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide
PubChem CID78320833
Molecular FormulaC25H20F3N7O2S
Molecular Weight539.54 g/mol
Exact Mass539.14
IUPAC Name2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide
SMILESO=S(=O)(CC(F)(F)F)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C25H20F3N7O2S/c26-25(27,28)16-38(36,37)34-20-12-18(13-29-14-20)23-32-24(31-15-19-8-4-5-10-30-19)22-21(9-11-35(22)33-23)17-6-2-1-3-7-17/h1-14,34H,15-16H2,(H,31,32,33)
InChIKeyPGHUZWIUZUSYCC-UHFFFAOYSA-N
XLogP4.77
TPSA114.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide?
The IUPAC name of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide (CID 78320833) is 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide?
The canonical SMILES for 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide is O=S(=O)(CC(F)(F)F)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide?
The InChIKey is PGHUZWIUZUSYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N7O2S/c26-25(27,28)16-38(36,37)34-20-12-18(13-29-14-20)23-32-24(31-15-19-8-4-5-10-30-19)22-21(9-11-35(22)33-23)17-6-2-1-3-7-17/h1-14,34H,15-16H2,(H,31,32,33).
What are the key properties of 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide?
2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide has a molecular weight of 539.54 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[5-[5-phenyl-4-(pyridin-2-ylmethylamino)pyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]ethanesulfonamide is sourced from PubChem (CID 78320833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).