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

C43H44F4N16O6S — CID 157457219

IUPAC[4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;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(C(=O)N2CCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20F2N8O2.C13H16F2N2O.C9H8N6O3S/c22-21(23)8-10-30(12-21)17(32)14-5-3-13(4-6-14)7-9-25-19-27-18(24)31-20(28-19)26-16(29-31)15-2-1-11-33-15;14-13(15)6-8-17(9-13)12(18)11-3-1-10(2-4-11)5-7-16;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,11H,7-10,12H2,(H3,24,25,26,27,28,29);1-4H,5-9,16H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyBTMSREVWMSQKRN-UHFFFAOYSA-N
MW988.99 g/mol
LogP3.93
Rot. Bonds11

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

[4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (PubChem CID 157457219) has the molecular formula C43H44F4N16O6S and a molecular weight of 988.99 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine
PubChem CID157457219
Molecular FormulaC43H44F4N16O6S
Molecular Weight988.99 g/mol
Exact Mass988.33
IUPAC Name[4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;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(C(=O)N2CCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12
InChIInChI=1S/C21H20F2N8O2.C13H16F2N2O.C9H8N6O3S/c22-21(23)8-10-30(12-21)17(32)14-5-3-13(4-6-14)7-9-25-19-27-18(24)31-20(28-19)26-16(29-31)15-2-1-11-33-15;14-13(15)6-8-17(9-13)12(18)11-3-1-10(2-4-11)5-7-16;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,11H,7-10,12H2,(H3,24,25,26,27,28,29);1-4H,5-9,16H2;2-4H,1H3,(H2,10,11,12,13,14)
InChIKeyBTMSREVWMSQKRN-UHFFFAOYSA-N
XLogP3.93
TPSA303.07 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.99
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;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 [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The IUPAC name of [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine (CID 157457219) is [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;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 [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;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(C(=O)N2CCC(F)(F)C2)cc1.Nc1nc(NCCc2ccc(C(=O)N3CCC(F)(F)C3)cc2)nc2nc(-c3ccco3)nn12.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
The InChIKey is BTMSREVWMSQKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2.C13H16F2N2O.C9H8N6O3S/c22-21(23)8-10-30(12-21)17(32)14-5-3-13(4-6-14)7-9-25-19-27-18(24)31-20(28-19)26-16(29-31)15-2-1-11-33-15;14-13(15)6-8-17(9-13)12(18)11-3-1-10(2-4-11)5-7-16;1-19(16,17)9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-18-5/h1-6,11H,7-10,12H2,(H3,24,25,26,27,28,29);1-4H,5-9,16H2;2-4H,1H3,(H2,10,11,12,13,14).
What are the key properties of [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine?
[4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine has a molecular weight of 988.99 g/mol, XLogP of 3.93, 11 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;[4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenyl]-(3,3-difluoropyrrolidin-1-yl)methanone;2-(furan-2-yl)-5-methylsulfonyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine is sourced from PubChem (CID 157457219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).