N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C₃₀H₂₉F₃N₄O₃ — CID 163255614

About N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255614) has the molecular formula C₃₀H₂₉F₃N₄O₃ and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255614
• Molecular Formula: C₃₀H₂₉F₃N₄O₃
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.22
• IUPAC Name: N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCOCC2)c(N2CCOCC2)c1
• InChI: InChI=1S/C30H29F3N4O3/c1-20-2-4-24(36-29(38)22-6-9-34-28(17-22)30(31,32)33)18-25(20)23-16-27(37-10-14-40-15-11-37)26(35-19-23)5-3-21-7-12-39-13-8-21/h2,4,6,9,16-19,21H,7-8,10-15H2,1H3,(H,36,38)
• InChIKey: QISLWQWTBAUVGF-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	5.34
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-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255614) is N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC2CCOCC2)c(N2CCOCC2)c1.

What is the InChIKey of N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is QISLWQWTBAUVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N4O3/c1-20-2-4-24(36-29(38)22-6-9-34-28(17-22)30(31,32)33)18-25(20)23-16-27(37-10-14-40-15-11-37)26(35-19-23)5-3-21-7-12-39-13-8-21/h2,4,6,9,16-19,21H,7-8,10-15H2,1H3,(H,36,38).

What are the key properties of N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 550.58 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[5-morpholin-4-yl-6-[2-(oxan-4-yl)ethynyl]-3-pyridinyl]phenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163255614 — identifiers, structure, computed properties (public domain)

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