2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

C20H20F5N7O3 — CID 154928351

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928351) has the molecular formula C20H20F5N7O3 and a molecular weight of 501.42 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154928351
• Molecular Formula: C20H20F5N7O3
• Molecular Weight: 501.42 g/mol
• Exact Mass: 501.15
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: CN(C)c1ccc(-c2cc(-n3cnn(CC(CN)=C(F)F)c3=O)ccn2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H19F2N7O.C2HF3O2/c1-25(2)16-4-3-12(9-23-16)15-7-14(5-6-22-15)26-11-24-27(18(26)28)10-13(8-21)17(19)20;3-2(4,5)1(6)7/h3-7,9,11H,8,10,21H2,1-2H3;(H,6,7)
• InChIKey: NFCLTMUEAKTKJM-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928351) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is CN(C)c1ccc(-c2cc(-n3cnn(CC(CN)=C(F)F)c3=O)ccn2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is NFCLTMUEAKTKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N7O.C2HF3O2/c1-25(2)16-4-3-12(9-23-16)15-7-14(5-6-22-15)26-11-24-27(18(26)28)10-13(8-21)17(19)20;3-2(4,5)1(6)7/h3-7,9,11H,8,10,21H2,1-2H3;(H,6,7).

What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 501.42 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[2-[6-(dimethylamino)-3-pyridinyl]-4-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).