[6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

C83H105F3N16O4S — CID 159258883

About [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen

[6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (PubChem CID 159258883) has the molecular formula C83H105F3N16O4S and a molecular weight of 1479.92 g/mol. Its IUPAC name is [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
• PubChem CID: 159258883
• Molecular Formula: C83H105F3N16O4S
• Molecular Weight: 1479.92 g/mol
• Exact Mass: 1478.82
• IUPAC Name: [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen
• SMILES: C#Cc1ccc(N2CCNC(c3ccccc3)C2)nc1C(=O)c1cccnc1C.C/C=C/c1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1C.C=Cc1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1C.NCCSc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H22N4O.C23H30N4O.C22H28N4O.C14H13F3N4OS.6H2/c1-3-18-11-12-22(27-23(18)24(29)20-10-7-13-25-17(20)2)28-15-14-26-21(16-28)19-8-5-4-6-9-19;1-5-7-18-9-10-21(27-13-12-25-19(15-27)14-16(2)3)26-22(18)23(28)20-8-6-11-24-17(20)4;1-5-17-8-9-20(26-12-11-24-18(14-26)13-15(2)3)25-21(17)22(27)19-7-6-10-23-16(19)4;15-14(16,17)9-3-4-10(23-7-5-18)21-11(9)12(22)8-2-1-6-20-13(8)19;;;;;;/h1,4-13,21,26H,14-16H2,2H3;5-11,16,19,25H,12-15H2,1-4H3;5-10,15,18,24H,1,11-14H2,2-4H3;1-4,6H,5,7,18H2,(H2,19,20);6*1H/b;7-5+;;;;;;;;/t;19-;18-;;;;;;;/m.00......./s1
• InChIKey: KWGDOBWBEFWTLU-AAPPHWAKSA-N
• XLogP: 14.34
• TPSA: 269.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.92
LogP ≤ 5	14.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?

The IUPAC name of [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen (CID 159258883) is [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen.

What is the SMILES notation for [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?

The canonical SMILES for [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is C#Cc1ccc(N2CCNC(c3ccccc3)C2)nc1C(=O)c1cccnc1C.C/C=C/c1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1C.C=Cc1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1C.NCCSc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?

The InChIKey is KWGDOBWBEFWTLU-AAPPHWAKSA-N. The full InChI is InChI=1S/C24H22N4O.C23H30N4O.C22H28N4O.C14H13F3N4OS.6H2/c1-3-18-11-12-22(27-23(18)24(29)20-10-7-13-25-17(20)2)28-15-14-26-21(16-28)19-8-5-4-6-9-19;1-5-7-18-9-10-21(27-13-12-25-19(15-27)14-16(2)3)26-22(18)23(28)20-8-6-11-24-17(20)4;1-5-17-8-9-20(26-12-11-24-18(14-26)13-15(2)3)25-21(17)22(27)19-7-6-10-23-16(19)4;15-14(16,17)9-3-4-10(23-7-5-18)21-11(9)12(22)8-2-1-6-20-13(8)19;;;;;;/h1,4-13,21,26H,14-16H2,2H3;5-11,16,19,25H,12-15H2,1-4H3;5-10,15,18,24H,1,11-14H2,2-4H3;1-4,6H,5,7,18H2,(H2,19,20);6*1H/b;7-5+;;;;;;;;/t;19-;18-;;;;;;;/m.00......./s1.

What are the key properties of [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen?

[6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen has a molecular weight of 1479.92 g/mol, XLogP of 14.34, 21 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[3-ethenyl-6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]-(2-methyl-3-pyridinyl)methanone;molecular hydrogen is sourced from PubChem (CID 159258883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).