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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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-ylethynyl)benzamide
CID 49797851
N-[6-methyl-5-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90442604
N-(1',2-dimethyl-5'-morpholino-6'-oxo-1',6'-dihydro-[3,3'-bipyridin]-5-yl)-2-(trifluoromethyl)isonicotinamide
CID 117609603
N-[6-methyl-5-(5-morpholin-4-yl-6-oxo-1H-pyridin-3-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 117610044
4-Chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(morpholin-4-yl)pyridin-3-yl]ethynyl]benzamide
CID 123752658
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
2-Methyl-N-pyridin-3-yl-5-(3-trifluoromethyl-benzoylamino)-benzamide
CID 11574855
4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)-3-(pyridin-3-ylethynyl)benzamide
CID 54584313
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[5-(4-methylpiperazin-1-yl)-3-pyridinyl]ethynyl]benzamide
CID 86567079
4-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 86567607
2-(2-isoquinolin-4-ylethynyl)-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 86567670
2-(2-cyanopropan-2-yl)-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridazin-3-yl)phenyl]pyridine-4-carboxamide
CID 90408121

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).