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

C₂₈H₂₈F₃N₅O₂ — CID 163255616

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

N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255616) has the molecular formula C₂₈H₂₈F₃N₅O₂ and a molecular weight of 523.56 g/mol. Its IUPAC name is N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255616
• Molecular Formula: C₂₈H₂₈F₃N₅O₂
• Molecular Weight: 523.56 g/mol
• Exact Mass: 523.22
• IUPAC Name: N-[3-[2-[3-(dimethylamino)prop-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#CCN(C)C)nc(N2CCOCC2)c1
• InChI: InChI=1S/C28H28F3N5O2/c1-19-6-7-23(34-27(37)20-8-9-32-25(16-20)28(29,30)31)18-24(19)21-15-22(5-4-10-35(2)3)33-26(17-21)36-11-13-38-14-12-36/h6-9,15-18H,10-14H2,1-3H3,(H,34,37)
• InChIKey: BDVBCCPQNYQXKE-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
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-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255616) is N-[3-[2-[3-(dimethylamino)prop-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-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[2-[3-(dimethylamino)prop-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#CCN(C)C)nc(N2CCOCC2)c1.

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

The InChIKey is BDVBCCPQNYQXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3N5O2/c1-19-6-7-23(34-27(37)20-8-9-32-25(16-20)28(29,30)31)18-24(19)21-15-22(5-4-10-35(2)3)33-26(17-21)36-11-13-38-14-12-36/h6-9,15-18H,10-14H2,1-3H3,(H,34,37).

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

N-[3-[2-[3-(dimethylamino)prop-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 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(dimethylamino)prop-1-ynyl]-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163255616 — identifiers, structure, computed properties (public domain)

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