1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

C49H56F4N16O6S — CID 159785814

IUPAC1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;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(CC(=O)CN2CCC(F)(F)CC2)cc1.Nc1nc(NCCc2ccc(CC(=O)CN3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C24H26F2N8O2.C16H22F2N2O.C9H8N6O3S/c25-24(26)8-11-33(12-9-24)15-18(35)14-17-5-3-16(4-6-17)7-10-28-22-30-21(27)34-23(31-22)29-20(32-34)19-2-1-13-36-19;17-16(18)6-9-20(10-7-16)12-15(21)11-14-3-1-13(2-4-14)5-8-19;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,13H,7-12,14-15H2,(H3,27,28,29,30,31,32);1-4H,5-12,19H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyNHXXKAHGJSIDBT-UHFFFAOYSA-N
MW1073.15 g/mol
LogP4.65
Rot. Bonds17

About 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 159785814) has the molecular formula C49H56F4N16O6S and a molecular weight of 1073.15 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID159785814
Molecular FormulaC49H56F4N16O6S
Molecular Weight1073.15 g/mol
Exact Mass1072.42
IUPAC Name1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;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(CC(=O)CN2CCC(F)(F)CC2)cc1.Nc1nc(NCCc2ccc(CC(=O)CN3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C24H26F2N8O2.C16H22F2N2O.C9H8N6O3S/c25-24(26)8-11-33(12-9-24)15-18(35)14-17-5-3-16(4-6-17)7-10-28-22-30-21(27)34-23(31-22)29-20(32-34)19-2-1-13-36-19;17-16(18)6-9-20(10-7-16)12-15(21)11-14-3-1-13(2-4-14)5-8-19;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,13H,7-12,14-15H2,(H3,27,28,29,30,31,32);1-4H,5-12,19H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyNHXXKAHGJSIDBT-UHFFFAOYSA-N
XLogP4.65
TPSA303.07 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds17
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.15
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Analyze 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;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 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 159785814) is 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;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 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;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(CC(=O)CN2CCC(F)(F)CC2)cc1.Nc1nc(NCCc2ccc(CC(=O)CN3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is NHXXKAHGJSIDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N8O2.C16H22F2N2O.C9H8N6O3S/c25-24(26)8-11-33(12-9-24)15-18(35)14-17-5-3-16(4-6-17)7-10-28-22-30-21(27)34-23(31-22)29-20(32-34)19-2-1-13-36-19;17-16(18)6-9-20(10-7-16)12-15(21)11-14-3-1-13(2-4-14)5-8-19;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,13H,7-12,14-15H2,(H3,27,28,29,30,31,32);1-4H,5-12,19H2;2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 1073.15 g/mol, XLogP of 4.65, 17 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;1-[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-3-(4,4-difluoropiperidin-1-yl)propan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 159785814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).