2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

C26H20F3N5O2S — CID 118124069

IUPAC2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2nc(NC(c3ccccc3)C(F)(F)F)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H20F3N5O2S/c1-37(35,36)20-14-19(15-30-16-20)24-32-25(31-23(26(27,28)29)18-10-6-3-7-11-18)22-21(12-13-34(22)33-24)17-8-4-2-5-9-17/h2-16,23H,1H3,(H,31,32,33)
InChIKeyLEPAAGGHFRJWKP-UHFFFAOYSA-N
MW523.54 g/mol
LogP5.58
Rot. Bonds6

About 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine

2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 118124069) has the molecular formula C26H20F3N5O2S and a molecular weight of 523.54 g/mol. Its IUPAC name is 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID118124069
Molecular FormulaC26H20F3N5O2S
Molecular Weight523.54 g/mol
Exact Mass523.13
IUPAC Name2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCS(=O)(=O)c1cncc(-c2nc(NC(c3ccccc3)C(F)(F)F)c3c(-c4ccccc4)ccn3n2)c1
InChIInChI=1S/C26H20F3N5O2S/c1-37(35,36)20-14-19(15-30-16-20)24-32-25(31-23(26(27,28)29)18-10-6-3-7-11-18)22-21(12-13-34(22)33-24)17-8-4-2-5-9-17/h2-16,23H,1H3,(H,31,32,33)
InChIKeyLEPAAGGHFRJWKP-UHFFFAOYSA-N
XLogP5.58
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.54
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 118124069) is 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is CS(=O)(=O)c1cncc(-c2nc(NC(c3ccccc3)C(F)(F)F)c3c(-c4ccccc4)ccn3n2)c1.
What is the InChIKey of 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is LEPAAGGHFRJWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N5O2S/c1-37(35,36)20-14-19(15-30-16-20)24-32-25(31-23(26(27,28)29)18-10-6-3-7-11-18)22-21(12-13-34(22)33-24)17-8-4-2-5-9-17/h2-16,23H,1H3,(H,31,32,33).
What are the key properties of 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine?
2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 523.54 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfonyl-3-pyridinyl)-5-phenyl-N-(2,2,2-trifluoro-1-phenylethyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 118124069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).