Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide

C₄₈H₄₇Cl₃F₆N₁₀O₉ — CID 157083755

About Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide

Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide (PubChem CID 157083755) has the molecular formula C₄₈H₄₇Cl₃F₆N₁₀O₉ and a molecular weight of 1128.31 g/mol. Its IUPAC name is oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide.

Molecular Properties

• Compound Name: Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide
• PubChem CID: 157083755
• Molecular Formula: C₄₈H₄₇Cl₃F₆N₁₀O₉
• Molecular Weight: 1128.31 g/mol
• Exact Mass: 1126.25
• IUPAC Name: oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide
• SMILES: Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=C(Cl)C(=O)Cl.O=C(Cl)C1CCOCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)C1CCOCC1.O=C(O)C1CCOCC1
• InChI: InChI=1S/C20H18F3N5O2.C14H10F3N5.C6H9ClO2.C6H10O3.C2Cl2O2/c21-20(22,23)17-10-16(14-2-1-7-24-11-14)27-28(17)18-4-3-15(12-25-18)26-19(29)13-5-8-30-9-6-13;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)13-4-3-10(18)8-20-13;2*7-6(8)5-1-3-9-4-2-5;3-1(5)2(4)6/h1-4,7,10-13H,5-6,8-9H2,(H,26,29);1-8H,18H2;5H,1-4H2;5H,1-4H2,(H,7,8)
• InChIKey: ADVUNMCIDYUYMR-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 258.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1128.31
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide?

The IUPAC name of Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide (CID 157083755) is oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide.

What is the SMILES notation for Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide?

The canonical SMILES for Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide is Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1.O=C(Cl)C(=O)Cl.O=C(Cl)C1CCOCC1.O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)nc1)C1CCOCC1.O=C(O)C1CCOCC1.

What is the InChIKey of Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide?

The InChIKey is ADVUNMCIDYUYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N5O2.C14H10F3N5.C6H9ClO2.C6H10O3.C2Cl2O2/c21-20(22,23)17-10-16(14-2-1-7-24-11-14)27-28(17)18-4-3-15(12-25-18)26-19(29)13-5-8-30-9-6-13;15-14(16,17)12-6-11(9-2-1-5-19-7-9)21-22(12)13-4-3-10(18)8-20-13;2*7-6(8)5-1-3-9-4-2-5;3-1(5)2(4)6/h1-4,7,10-13H,5-6,8-9H2,(H,26,29);1-8H,18H2;5H,1-4H2;5H,1-4H2,(H,7,8);.

What are the key properties of Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide?

Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide has a molecular weight of 1128.31 g/mol, XLogP of 8.84, 9 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for Oxalyl dichloride;oxane-4-carbonyl chloride;oxane-4-carboxylic acid;6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-3-amine;N-[6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]-3-pyridinyl]oxane-4-carboxamide is sourced from PubChem (CID 157083755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157083755 — identifiers, structure, computed properties (public domain)

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