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

C50H59F4N17O6S — CID 157427365

IUPACN-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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(NC(=O)CCN2CCC(F)(F)CC2)cc1.Nc1nc(NCCc2ccc(CC(=O)CCN3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C25H28F2N8O2.C16H23F2N3O.C9H8N6O3S/c26-25(27)9-13-34(14-10-25)12-8-19(36)16-18-5-3-17(4-6-18)7-11-29-23-31-22(28)35-24(32-23)30-21(33-35)20-2-1-15-37-20;17-16(18)7-11-21(12-8-16)10-6-15(22)20-14-3-1-13(2-4-14)5-9-19;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,15H,7-14,16H2,(H3,28,29,30,31,32,33);1-4H,5-12,19H2,(H,20,22);2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyBQCQTCAKQGZLPL-UHFFFAOYSA-N
MW1102.19 g/mol
LogP5.26
Rot. Bonds18

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

N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 157427365) has the molecular formula C50H59F4N17O6S and a molecular weight of 1102.19 g/mol. Its IUPAC name is N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound NameN-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID157427365
Molecular FormulaC50H59F4N17O6S
Molecular Weight1102.19 g/mol
Exact Mass1101.45
IUPAC NameN-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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(NC(=O)CCN2CCC(F)(F)CC2)cc1.Nc1nc(NCCc2ccc(CC(=O)CCN3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C25H28F2N8O2.C16H23F2N3O.C9H8N6O3S/c26-25(27)9-13-34(14-10-25)12-8-19(36)16-18-5-3-17(4-6-18)7-11-29-23-31-22(28)35-24(32-23)30-21(33-35)20-2-1-15-37-20;17-16(18)7-11-21(12-8-16)10-6-15(22)20-14-3-1-13(2-4-14)5-9-19;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,15H,7-14,16H2,(H3,28,29,30,31,32,33);1-4H,5-12,19H2,(H,20,22);2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyBQCQTCAKQGZLPL-UHFFFAOYSA-N
XLogP5.26
TPSA315.10 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.19
LogP ≤ 55.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Analyze N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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 N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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 N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 157427365) is N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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 N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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 N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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(NC(=O)CCN2CCC(F)(F)CC2)cc1.Nc1nc(NCCc2ccc(CC(=O)CCN3CCC(F)(F)CC3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is BQCQTCAKQGZLPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N8O2.C16H23F2N3O.C9H8N6O3S/c26-25(27)9-13-34(14-10-25)12-8-19(36)16-18-5-3-17(4-6-18)7-11-29-23-31-22(28)35-24(32-23)30-21(33-35)20-2-1-15-37-20;17-16(18)7-11-21(12-8-16)10-6-15(22)20-14-3-1-13(2-4-14)5-9-19;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,15H,7-14,16H2,(H3,28,29,30,31,32,33);1-4H,5-12,19H2,(H,20,22);2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-2-one;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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 1102.19 g/mol, XLogP of 5.26, 18 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminoethyl)phenyl]-3-(4,4-difluoropiperidin-1-yl)propanamide;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]-4-(4,4-difluoropiperidin-1-yl)butan-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 157427365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).