Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide

C₂₂H₂₃F₃N₆O₃ — CID 175599365

About Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide

Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 175599365) has the molecular formula C₂₂H₂₃F₃N₆O₃ and a molecular weight of 476.46 g/mol. Its IUPAC name is formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 175599365
• Molecular Formula: C₂₂H₂₃F₃N₆O₃
• Molecular Weight: 476.46 g/mol
• Exact Mass: 476.18
• IUPAC Name: formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide
• SMILES: CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(N)=O)c3ccncc23)C1.O=CO
• InChI: InChI=1S/C21H21F3N6O.CH2O2/c1-30-8-2-3-13(11-30)27-20-17-10-26-7-6-15(17)18(28-29-20)14-5-4-12(21(22,23)24)9-16(14)19(25)31;2-1-3/h4-7,9-10,13H,2-3,8,11H2,1H3,(H2,25,31)(H,27,29);1H,(H,2,3)/t13-;/m1./s1
• InChIKey: XTAHUXKBZYNTCU-BTQNPOSSSA-N
• XLogP: 3.02
• TPSA: 134.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.46
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?

The IUPAC name of Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide (CID 175599365) is formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide.

What is the SMILES notation for Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?

The canonical SMILES for Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide is CN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3C(N)=O)c3ccncc23)C1.O=CO.

What is the InChIKey of Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?

The InChIKey is XTAHUXKBZYNTCU-BTQNPOSSSA-N. The full InChI is InChI=1S/C21H21F3N6O.CH2O2/c1-30-8-2-3-13(11-30)27-20-17-10-26-7-6-15(17)18(28-29-20)14-5-4-12(21(22,23)24)9-16(14)19(25)31;2-1-3/h4-7,9-10,13H,2-3,8,11H2,1H3,(H2,25,31)(H,27,29);1H,(H,2,3)/t13-;/m1./s1.

What are the key properties of Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide?

Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 476.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Formic acid;2-[4-[[(3R)-1-methylpiperidin-3-yl]amino]pyrido[3,4-d]pyridazin-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 175599365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175599365 — identifiers, structure, computed properties (public domain)

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