5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C24H19FN6O2S — CID 118124080

IUPAC5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(F)cc4)ccn3n2)c1
InChIInChI=1S/C24H19FN6O2S/c1-34(32,33)20-12-17(13-26-15-20)23-29-24(28-14-19-4-2-3-10-27-19)22-21(9-11-31(22)30-23)16-5-7-18(25)8-6-16/h2-13,15H,14H2,1H3,(H,28,29,30)
InChIKeyPJJQUBQOSCLCRK-UHFFFAOYSA-N
MW474.52 g/mol
LogP4.01
Rot. Bonds6

About 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124080) has the molecular formula C24H19FN6O2S and a molecular weight of 474.52 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124080
Molecular FormulaC24H19FN6O2S
Molecular Weight474.52 g/mol
Exact Mass474.13
IUPAC Name5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(F)cc4)ccn3n2)c1
InChIInChI=1S/C24H19FN6O2S/c1-34(32,33)20-12-17(13-26-15-20)23-29-24(28-14-19-4-2-3-10-27-19)22-21(9-11-31(22)30-23)16-5-7-18(25)8-6-16/h2-13,15H,14H2,1H3,(H,28,29,30)
InChIKeyPJJQUBQOSCLCRK-UHFFFAOYSA-N
XLogP4.01
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124080) is 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)c1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccc(F)cc4)ccn3n2)c1.
What is the InChIKey of 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is PJJQUBQOSCLCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6O2S/c1-34(32,33)20-12-17(13-26-15-20)23-29-24(28-14-19-4-2-3-10-27-19)22-21(9-11-31(22)30-23)16-5-7-18(25)8-6-16/h2-13,15H,14H2,1H3,(H,28,29,30).
What are the key properties of 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 474.52 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-2-(5-methylsulfonyl-3-pyridinyl)-N-(pyridin-2-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).