3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile

C26H19FN6O2S — CID 118124132

IUPAC3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile
SMILESCS(=O)(=O)c1cncc(-c2nc(NCc3c(F)cccc3C#N)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H19FN6O2S/c1-36(34,35)20-12-19(14-29-15-20)25-31-26(30-16-22-18(13-28)8-5-9-23(22)27)24-21(10-11-33(24)32-25)17-6-3-2-4-7-17/h2-12,14-15H,16H2,1H3,(H,30,31,32)
InChIKeyVLTVBAATFVURQP-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.48
Rot. Bonds6

About 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile

3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile (PubChem CID 118124132) has the molecular formula C26H19FN6O2S and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile
PubChem CID118124132
Molecular FormulaC26H19FN6O2S
Molecular Weight498.54 g/mol
Exact Mass498.13
IUPAC Name3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile
SMILESCS(=O)(=O)c1cncc(-c2nc(NCc3c(F)cccc3C#N)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H19FN6O2S/c1-36(34,35)20-12-19(14-29-15-20)25-31-26(30-16-22-18(13-28)8-5-9-23(22)27)24-21(10-11-33(24)32-25)17-6-3-2-4-7-17/h2-12,14-15H,16H2,1H3,(H,30,31,32)
InChIKeyVLTVBAATFVURQP-UHFFFAOYSA-N
XLogP4.48
TPSA113.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile (CID 118124132) is 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile is CS(=O)(=O)c1cncc(-c2nc(NCc3c(F)cccc3C#N)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile?
The InChIKey is VLTVBAATFVURQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O2S/c1-36(34,35)20-12-19(14-29-15-20)25-31-26(30-16-22-18(13-28)8-5-9-23(22)27)24-21(10-11-33(24)32-25)17-6-3-2-4-7-17/h2-12,14-15H,16H2,1H3,(H,30,31,32).
What are the key properties of 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile?
3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile has a molecular weight of 498.54 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[[[2-(5-methylsulfonyl-3-pyridinyl)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 118124132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).