2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

C25H24F5N7O4 — CID 154928338

About 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (PubChem CID 154928338) has the molecular formula C25H24F5N7O4 and a molecular weight of 581.50 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-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-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 154928338
• Molecular Formula: C25H24F5N7O4
• Molecular Weight: 581.50 g/mol
• Exact Mass: 581.18
• IUPAC Name: 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1cc(C#Cc2ccc(N3CCOCC3)nc2)cnc1-n1cnn(CC(CN)=C(F)F)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H23F2N7O2.C2HF3O2/c1-16-10-18(3-2-17-4-5-20(27-12-17)30-6-8-34-9-7-30)13-28-22(16)31-15-29-32(23(31)33)14-19(11-26)21(24)25;3-2(4,5)1(6)7/h4-5,10,12-13,15H,6-9,11,14,26H2,1H3;(H,6,7)
• InChIKey: ANUHVRMNDJXHOK-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 141.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.50
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-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-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid (CID 154928338) is 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-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-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-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-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is Cc1cc(C#Cc2ccc(N3CCOCC3)nc2)cnc1-n1cnn(CC(CN)=C(F)F)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is ANUHVRMNDJXHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O2.C2HF3O2/c1-16-10-18(3-2-17-4-5-20(27-12-17)30-6-8-34-9-7-30)13-28-22(16)31-15-29-32(23(31)33)14-19(11-26)21(24)25;3-2(4,5)1(6)7/h4-5,10,12-13,15H,6-9,11,14,26H2,1H3;(H,6,7).

What are the key properties of 2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid?

2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-methyl-5-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 581.50 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 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-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-2-pyridinyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154928338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).