2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C47H56F4N16O6S — CID 158096672

IUPAC2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(OCCN2CCCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(OCCN3CCCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H26F2N8O2.C15H22F2N2O.C9H8N6O3S/c24-23(25)9-2-11-32(15-23)12-14-34-17-6-4-16(5-7-17)8-10-27-21-29-20(26)33-22(30-21)28-19(31-33)18-3-1-13-35-18;16-15(17)7-1-9-19(12-15)10-11-20-14-4-2-13(3-5-14)6-8-18;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1,3-7,13H,2,8-12,14-15H2,(H3,26,27,28,29,30,31);2-5H,1,6-12,18H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyFOTDGHYQFDIXDO-UHFFFAOYSA-N
MW1049.13 g/mol
LogP5.19
Rot. Bonds17

About 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 158096672) has the molecular formula C47H56F4N16O6S and a molecular weight of 1049.13 g/mol. Its IUPAC name is 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID158096672
Molecular FormulaC47H56F4N16O6S
Molecular Weight1049.13 g/mol
Exact Mass1048.42
IUPAC Name2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
SMILESCS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(OCCN2CCCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(OCCN3CCCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C23H26F2N8O2.C15H22F2N2O.C9H8N6O3S/c24-23(25)9-2-11-32(15-23)12-14-34-17-6-4-16(5-7-17)8-10-27-21-29-20(26)33-22(30-21)28-19(31-33)18-3-1-13-35-18;16-15(17)7-1-9-19(12-15)10-11-20-14-4-2-13(3-5-14)6-8-18;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1,3-7,13H,2,8-12,14-15H2,(H3,26,27,28,29,30,31);2-5H,1,6-12,18H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyFOTDGHYQFDIXDO-UHFFFAOYSA-N
XLogP5.19
TPSA287.39 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001049.13
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 158096672) is 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.
What is the SMILES notation for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is CS(=O)(=O)c1nc(N)n2nc(-c3ccco3)nc2n1.NCCc1ccc(OCCN2CCCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(OCCN3CCCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is FOTDGHYQFDIXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N8O2.C15H22F2N2O.C9H8N6O3S/c24-23(25)9-2-11-32(15-23)12-14-34-17-6-4-16(5-7-17)8-10-27-21-29-20(26)33-22(30-21)28-19(31-33)18-3-1-13-35-18;16-15(17)7-1-9-19(12-15)10-11-20-14-4-2-13(3-5-14)6-8-18;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1,3-7,13H,2,8-12,14-15H2,(H3,26,27,28,29,30,31);2-5H,1,6-12,18H2;2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 1049.13 g/mol, XLogP of 5.19, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethanamine;5-N-[2-[4-[2-(3,3-difluoropiperidin-1-yl)ethoxy]phenyl]ethyl]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazine-5,7-diamine;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 158096672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).