1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid

C20H21F5N6O3 — CID 175599265

About 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid

1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid (PubChem CID 175599265) has the molecular formula C20H21F5N6O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid.

Molecular Properties

• Compound Name: 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
• PubChem CID: 175599265
• Molecular Formula: C20H21F5N6O3
• Molecular Weight: 488.42 g/mol
• Exact Mass: 488.16
• IUPAC Name: 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid
• SMILES: CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cncn23)C1.O=CO
• InChI: InChI=1S/C19H19F5N6O.CH2O2/c1-29-6-2-3-12(9-29)26-18-28-27-16(14-8-25-10-30(14)18)13-5-4-11(19(22,23)24)7-15(13)31-17(20)21;2-1-3/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,26,28);1H,(H,2,3)/t12-;/m1./s1
• InChIKey: JFEPINFJDJNDSU-UTONKHPSSA-N
• XLogP: 3.62
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.42
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid?

The IUPAC name of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid (CID 175599265) is 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid.

What is the SMILES notation for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid?

The canonical SMILES for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3OC(F)F)c3cncn23)C1.O=CO.

What is the InChIKey of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid?

The InChIKey is JFEPINFJDJNDSU-UTONKHPSSA-N. The full InChI is InChI=1S/C19H19F5N6O.CH2O2/c1-29-6-2-3-12(9-29)26-18-28-27-16(14-8-25-10-30(14)18)13-5-4-11(19(22,23)24)7-15(13)31-17(20)21;2-1-3/h4-5,7-8,10,12,17H,2-3,6,9H2,1H3,(H,26,28);1H,(H,2,3)/t12-;/m1./s1.

What are the key properties of 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid?

1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid has a molecular weight of 488.42 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(difluoromethoxy)-4-(trifluoromethyl)phenyl]-N-[(3R)-1-methylpiperidin-3-yl]imidazo[1,5-d][1,2,4]triazin-4-amine;formic acid is sourced from PubChem (CID 175599265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).