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

C28H27F3N4O3 — CID 163255647

IUPACN-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOCCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H27F3N4O3/c1-19-6-7-22(34-27(36)20-8-9-32-26(16-20)28(29,30)31)17-23(19)21-15-25(35-10-13-38-14-11-35)24(33-18-21)5-3-4-12-37-2/h6-9,15-18H,4,10-14H2,1-2H3,(H,34,36)
InChIKeyXANXPCCGSFEWAF-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.95
Rot. Bonds6

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

N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255647) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255647
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCOCCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1
InChIInChI=1S/C28H27F3N4O3/c1-19-6-7-22(34-27(36)20-8-9-32-26(16-20)28(29,30)31)17-23(19)21-15-25(35-10-13-38-14-11-35)24(33-18-21)5-3-4-12-37-2/h6-9,15-18H,4,10-14H2,1-2H3,(H,34,36)
InChIKeyXANXPCCGSFEWAF-UHFFFAOYSA-N
XLogP4.95
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
5-{[3-(Dimethylamino)benzoyl]amino}-2-methyl-n-pyridin-3-ylbenzamide
CID 44571803
2-Methyl-N-pyridin-3-yl-5-(3-trifluoromethyl-benzoylamino)-benzamide
CID 11574855
5-[(3-fluorobenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 44571800
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-pyrrolidin-1-yl-3-pyridinyl)ethynyl]benzamide
CID 86567077
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255647) is N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is COCCC#Cc1ncc(-c2cc(NC(=O)c3ccnc(C(F)(F)F)c3)ccc2C)cc1N1CCOCC1.
What is the InChIKey of N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is XANXPCCGSFEWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-19-6-7-22(34-27(36)20-8-9-32-26(16-20)28(29,30)31)17-23(19)21-15-25(35-10-13-38-14-11-35)24(33-18-21)5-3-4-12-37-2/h6-9,15-18H,4,10-14H2,1-2H3,(H,34,36).
What are the key properties of N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(4-methoxybut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).