N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C₂₈H₂₈F₃N₅O₂ — CID 163255611

About N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255611) has the molecular formula C₂₈H₂₈F₃N₅O₂ and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255611
• Molecular Formula: C₂₈H₂₈F₃N₅O₂
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)(C)N)nc(N2CCOCC2)c1
• InChI: InChI=1S/C28H28F3N5O2/c1-18-4-5-21(35-26(37)19-7-9-33-24(15-19)28(29,30)31)17-23(18)20-14-22(6-8-27(2,3)32)34-25(16-20)36-10-12-38-13-11-36/h4-5,7,9,14-17H,10-13,32H2,1-3H3,(H,35,37)
• InChIKey: NNMYWTVZXIRDMI-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255611) is N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)(C)N)nc(N2CCOCC2)c1.

What is the InChIKey of N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is NNMYWTVZXIRDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-18-4-5-21(35-26(37)19-7-9-33-24(15-19)28(29,30)31)17-23(18)20-14-22(6-8-27(2,3)32)34-25(16-20)36-10-12-38-13-11-36/h4-5,7,9,14-17H,10-13,32H2,1-3H3,(H,35,37).

What are the key properties of N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 523.56 g/mol, XLogP of 4.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-(3-amino-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163255611 — identifiers, structure, computed properties (public domain)

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