N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

C17H18F2N6O2S — CID 169117036

IUPACN-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3ccc(-c4ccccn4)n3n2)C(F)(F)C1
InChIInChI=1S/C17H18F2N6O2S/c1-28(26,27)24-9-7-15(17(18,19)11-24)22-16-21-10-12-5-6-14(25(12)23-16)13-4-2-3-8-20-13/h2-6,8,10,15H,7,9,11H2,1H3,(H,22,23)
InChIKeyRRELXCHGYQASRP-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.87
Rot. Bonds4

About N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine

N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 169117036) has the molecular formula C17H18F2N6O2S and a molecular weight of 408.43 g/mol. Its IUPAC name is N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound NameN-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID169117036
Molecular FormulaC17H18F2N6O2S
Molecular Weight408.43 g/mol
Exact Mass408.12
IUPAC NameN-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCS(=O)(=O)N1CCC(Nc2ncc3ccc(-c4ccccn4)n3n2)C(F)(F)C1
InChIInChI=1S/C17H18F2N6O2S/c1-28(26,27)24-9-7-15(17(18,19)11-24)22-16-21-10-12-5-6-14(25(12)23-16)13-4-2-3-8-20-13/h2-6,8,10,15H,7,9,11H2,1H3,(H,22,23)
InChIKeyRRELXCHGYQASRP-UHFFFAOYSA-N
XLogP1.87
TPSA92.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 169117036) is N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is CS(=O)(=O)N1CCC(Nc2ncc3ccc(-c4ccccn4)n3n2)C(F)(F)C1.
What is the InChIKey of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is RRELXCHGYQASRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N6O2S/c1-28(26,27)24-9-7-15(17(18,19)11-24)22-16-21-10-12-5-6-14(25(12)23-16)13-4-2-3-8-20-13/h2-6,8,10,15H,7,9,11H2,1H3,(H,22,23).
What are the key properties of N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine?
N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 408.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoro-1-methylsulfonylpiperidin-4-yl)-7-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 169117036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).