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

C75H95F6N19O4S — CID 159192042

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

[6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen (PubChem CID 159192042) has the molecular formula C75H95F6N19O4S and a molecular weight of 1472.77 g/mol. Its IUPAC name is [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen.

Molecular Properties

• Compound Name: [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen
• PubChem CID: 159192042
• Molecular Formula: C75H95F6N19O4S
• Molecular Weight: 1472.77 g/mol
• Exact Mass: 1471.74
• IUPAC Name: [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen
• SMILES: C#Cc1ccc(N2CCNC(c3ccccc3)C2)nc1C(=O)c1cccnc1N.C/C=C/c1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.CC(C)(N)CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.NCCSc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C23H21N5O.C22H29N5O.C16H18F3N5O.C14H13F3N4OS.7H2/c1-2-16-10-11-20(27-21(16)22(29)18-9-6-12-26-23(18)24)28-14-13-25-19(15-28)17-7-4-3-5-8-17;1-4-6-16-8-9-19(27-12-11-24-17(14-27)13-15(2)3)26-20(16)21(28)18-7-5-10-25-22(18)23;1-15(2,21)8-23-11-6-5-10(16(17,18)19)12(24-11)13(25)9-4-3-7-22-14(9)20;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;;;;;;;/h1,3-12,19,25H,13-15H2,(H2,24,26);4-10,15,17,24H,11-14H2,1-3H3,(H2,23,25);3-7H,8,21H2,1-2H3,(H2,20,22)(H,23,24);1-4,6H,5,7,18H2,(H2,19,20);7*1H/b;6-4+;;;;;;;;;/t;17-;;;;;;;;;/m.0........./s1
• InChIKey: KOFAJLOCOXQGDK-SJSWAZRHSA-N
• XLogP: 12.11
• TPSA: 370.09 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1472.77
LogP ≤ 5	12.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

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

The IUPAC name of [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen (CID 159192042) is [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen.

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

The canonical SMILES for [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen is C#Cc1ccc(N2CCNC(c3ccccc3)C2)nc1C(=O)c1cccnc1N.C/C=C/c1ccc(N2CCN[C@@H](CC(C)C)C2)nc1C(=O)c1cccnc1N.CC(C)(N)CNc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.NCCSc1ccc(C(F)(F)F)c(C(=O)c2cccnc2N)n1.[H][H].[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;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen?

The InChIKey is KOFAJLOCOXQGDK-SJSWAZRHSA-N. The full InChI is InChI=1S/C23H21N5O.C22H29N5O.C16H18F3N5O.C14H13F3N4OS.7H2/c1-2-16-10-11-20(27-21(16)22(29)18-9-6-12-26-23(18)24)28-14-13-25-19(15-28)17-7-4-3-5-8-17;1-4-6-16-8-9-19(27-12-11-24-17(14-27)13-15(2)3)26-20(16)21(28)18-7-5-10-25-22(18)23;1-15(2,21)8-23-11-6-5-10(16(17,18)19)12(24-11)13(25)9-4-3-7-22-14(9)20;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;;;;;;;/h1,3-12,19,25H,13-15H2,(H2,24,26);4-10,15,17,24H,11-14H2,1-3H3,(H2,23,25);3-7H,8,21H2,1-2H3,(H2,20,22)(H,23,24);1-4,6H,5,7,18H2,(H2,19,20);7*1H/b;6-4+;;;;;;;;;/t;17-;;;;;;;;;/m.0........./s1.

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

[6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen has a molecular weight of 1472.77 g/mol, XLogP of 12.11, 20 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-aminoethylsulfanyl)-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;[6-[(2-amino-2-methylpropyl)amino]-3-(trifluoromethyl)-2-pyridinyl]-(2-amino-3-pyridinyl)methanone;(2-amino-3-pyridinyl)-[3-ethynyl-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[(3S)-3-(2-methylpropyl)piperazin-1-yl]-3-[(E)-prop-1-enyl]-2-pyridinyl]methanone;molecular hydrogen is sourced from PubChem (CID 159192042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).