N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

C₂₇H₂₆F₃N₅O₂ — CID 163255670

About N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255670) has the molecular formula C₂₇H₂₆F₃N₅O₂ and a molecular weight of 509.53 g/mol. Its IUPAC name is N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 163255670
• Molecular Formula: C₂₇H₂₆F₃N₅O₂
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#C[C@@H](C)N)c(N2CCOCC2)c1
• InChI: InChI=1S/C27H26F3N5O2/c1-17-3-5-21(34-26(36)19-7-8-32-25(14-19)27(28,29)30)15-22(17)20-13-24(35-9-11-37-12-10-35)23(33-16-20)6-4-18(2)31/h3,5,7-8,13-16,18H,9-12,31H2,1-2H3,(H,34,36)/t18-/m1/s1
• InChIKey: RAZNNQHFYBGEFT-GOSISDBHSA-N
• XLogP: 4.26
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.26
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-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255670) is N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#C[C@@H](C)N)c(N2CCOCC2)c1.

What is the InChIKey of N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is RAZNNQHFYBGEFT-GOSISDBHSA-N. The full InChI is InChI=1S/C27H26F3N5O2/c1-17-3-5-21(34-26(36)19-7-8-32-25(14-19)27(28,29)30)15-22(17)20-13-24(35-9-11-37-12-10-35)23(33-16-20)6-4-18(2)31/h3,5,7-8,13-16,18H,9-12,31H2,1-2H3,(H,34,36)/t18-/m1/s1.

What are the key properties of N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 509.53 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-[(3R)-3-aminobut-1-ynyl]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163255670 — identifiers, structure, computed properties (public domain)

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