bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride

C70H78Cl4F3N21O5 — CID 158675955

About bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride

bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride (PubChem CID 158675955) has the molecular formula C70H78Cl4F3N21O5 and a molecular weight of 1492.34 g/mol. Its IUPAC name is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride.

Molecular Properties

• Compound Name: bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride
• PubChem CID: 158675955
• Molecular Formula: C70H78Cl4F3N21O5
• Molecular Weight: 1492.34 g/mol
• Exact Mass: 1489.52
• IUPAC Name: bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride
• SMILES: C.C.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)nn1C.Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)nn1C.Cl.Cn1nc(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.O=CC(F)(F)F
• InChI: InChI=1S/2C22H22ClN7O.C14H11ClN4O2.C8H13N3.C2HF3O.2CH4.ClH/c2*1-12-6-19(24)27-13(2)17(12)11-26-22(31)21-28-20(29-30(21)3)8-14-4-5-18-15(7-14)9-16(23)10-25-18;1-19-13(14(20)21)17-12(18-19)5-8-2-3-11-9(4-8)6-10(15)7-16-11;1-5-3-8(10)11-6(2)7(5)4-9;3-2(4,5)1-6;;;/h2*4-7,9-10H,8,11H2,1-3H3,(H2,24,27)(H,26,31);2-4,6-7H,5H2,1H3,(H,20,21);3H,4,9H2,1-2H3,(H2,10,11);1H;2*1H4;1H
• InChIKey: BFCKDHFYCNJVIM-UHFFFAOYSA-N
• XLogP: 11.75
• TPSA: 386.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1492.34
LogP ≤ 5	11.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

The IUPAC name of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride (CID 158675955) is bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride.

What is the SMILES notation for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

The canonical SMILES for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride is C.C.Cc1cc(N)nc(C)c1CN.Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)nn1C.Cc1cc(N)nc(C)c1CNC(=O)c1nc(Cc2ccc3ncc(Cl)cc3c2)nn1C.Cl.Cn1nc(Cc2ccc3ncc(Cl)cc3c2)nc1C(=O)O.O=CC(F)(F)F.

What is the InChIKey of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

The InChIKey is BFCKDHFYCNJVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H22ClN7O.C14H11ClN4O2.C8H13N3.C2HF3O.2CH4.ClH/c2*1-12-6-19(24)27-13(2)17(12)11-26-22(31)21-28-20(29-30(21)3)8-14-4-5-18-15(7-14)9-16(23)10-25-18;1-19-13(14(20)21)17-12(18-19)5-8-2-3-11-9(4-8)6-10(15)7-16-11;1-5-3-8(10)11-6(2)7(5)4-9;3-2(4,5)1-6;;;/h2*4-7,9-10H,8,11H2,1-3H3,(H2,24,27)(H,26,31);2-4,6-7H,5H2,1H3,(H,20,21);3H,4,9H2,1-2H3,(H2,10,11);1H;2*1H4;1H.

What are the key properties of bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride?

bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride has a molecular weight of 1492.34 g/mol, XLogP of 11.75, 14 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxamide);5-(aminomethyl)-4,6-dimethylpyridin-2-amine;5-[(3-chloroquinolin-6-yl)methyl]-2-methyl-1,2,4-triazole-3-carboxylic acid;methane;2,2,2-trifluoroacetaldehyde;hydrochloride is sourced from PubChem (CID 158675955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).