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

C28H26F3N5O3 — CID 163255632

IUPACN-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)NCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H26F3N5O3/c1-18-5-6-22(35-27(38)20-7-9-33-26(15-20)28(29,30)31)16-23(18)21-14-25(36-10-12-39-13-11-36)24(34-17-21)4-3-8-32-19(2)37/h5-7,9,14-17H,8,10-13H2,1-2H3,(H,32,37)(H,35,38)
InChIKeyUDXAPEXUBQDLIY-UHFFFAOYSA-N
MW537.54 g/mol
LogP4.05
Rot. Bonds5

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

N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255632) has the molecular formula C28H26F3N5O3 and a molecular weight of 537.54 g/mol. Its IUPAC name is N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255632
Molecular FormulaC28H26F3N5O3
Molecular Weight537.54 g/mol
Exact Mass537.20
IUPAC NameN-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCC(=O)NCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H26F3N5O3/c1-18-5-6-22(35-27(38)20-7-9-33-26(15-20)28(29,30)31)16-23(18)21-14-25(36-10-12-39-13-11-36)24(34-17-21)4-3-8-32-19(2)37/h5-7,9,14-17H,8,10-13H2,1-2H3,(H,32,37)(H,35,38)
InChIKeyUDXAPEXUBQDLIY-UHFFFAOYSA-N
XLogP4.05
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.54
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255632) is N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is CC(=O)NCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is UDXAPEXUBQDLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O3/c1-18-5-6-22(35-27(38)20-7-9-33-26(15-20)28(29,30)31)16-23(18)21-14-25(36-10-12-39-13-11-36)24(34-17-21)4-3-8-32-19(2)37/h5-7,9,14-17H,8,10-13H2,1-2H3,(H,32,37)(H,35,38).
What are the key properties of N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 537.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-acetamidoprop-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).