2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)

C26H27F8N7O5 — CID 154928571

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154928571) has the molecular formula C26H27F8N7O5 and a molecular weight of 669.53 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 154928571
• Molecular Formula: C26H27F8N7O5
• Molecular Weight: 669.53 g/mol
• Exact Mass: 669.19
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1cc(-c2cccc(N3CCNCC3)c2)cnc1-n1cnn(CC(CN)=C(F)F)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25F2N7O.2C2HF3O2/c1-15-9-17(16-3-2-4-19(10-16)29-7-5-26-6-8-29)12-27-21(15)30-14-28-31(22(30)32)13-18(11-25)20(23)24;2*3-2(4,5)1(6)7/h2-4,9-10,12,14,26H,5-8,11,13,25H2,1H3;2*(H,6,7)
• InChIKey: MXMURHHURLGJOD-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 168.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.53
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid) (CID 154928571) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid) is Cc1cc(-c2cccc(N3CCNCC3)c2)cnc1-n1cnn(CC(CN)=C(F)F)c1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MXMURHHURLGJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O.2C2HF3O2/c1-15-9-17(16-3-2-4-19(10-16)29-7-5-26-6-8-29)12-27-21(15)30-14-28-31(22(30)32)13-18(11-25)20(23)24;2*3-2(4,5)1(6)7/h2-4,9-10,12,14,26H,5-8,11,13,25H2,1H3;2*(H,6,7).

What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid)?

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 669.53 g/mol, XLogP of 3.19, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-(3-piperazin-1-ylphenyl)-2-pyridinyl]-1,2,4-triazol-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154928571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).