6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

C₂₂H₂₁F₃N₄O₄ — CID 118195119

About 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide

6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 118195119) has the molecular formula C₂₂H₂₁F₃N₄O₄ and a molecular weight of 462.43 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 118195119
• Molecular Formula: C₂₂H₂₁F₃N₄O₄
• Molecular Weight: 462.43 g/mol
• Exact Mass: 462.15
• IUPAC Name: 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCCO)cn1
• InChI: InChI=1S/C22H21F3N4O4/c1-32-19-8-3-14(12-27-19)18-11-15(13-28-20(18)26-9-2-10-30)21(31)29-16-4-6-17(7-5-16)33-22(23,24)25/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,28)(H,29,31)
• InChIKey: OCIDMEUNQMLRMU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 105.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.43
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 118195119) is 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is COc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2NCCCO)cn1.

What is the InChIKey of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The InChIKey is OCIDMEUNQMLRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4/c1-32-19-8-3-14(12-27-19)18-11-15(13-28-20(18)26-9-2-10-30)21(31)29-16-4-6-17(7-5-16)33-22(23,24)25/h3-8,11-13,30H,2,9-10H2,1H3,(H,26,28)(H,29,31).

What are the key properties of 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 462.43 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-hydroxypropylamino)-5-(6-methoxy-3-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 118195119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118195119 — identifiers, structure, computed properties (public domain)

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