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

C28H27F3N4O3 — CID 163255638

IUPACN-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)(C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C28H27F3N4O3/c1-18-4-5-21(34-26(36)19-7-9-32-24(15-19)28(29,30)31)17-23(18)20-14-22(6-8-27(2,3)37)33-25(16-20)35-10-12-38-13-11-35/h4-5,7,9,14-17,37H,10-13H2,1-3H3,(H,34,36)
InChIKeyYQQYJWLLOVPVSE-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.68
Rot. Bonds4

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

N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255638) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255638
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)(C)O)nc(N2CCOCC2)c1
InChIInChI=1S/C28H27F3N4O3/c1-18-4-5-21(34-26(36)19-7-9-32-24(15-19)28(29,30)31)17-23(18)20-14-22(6-8-27(2,3)37)33-25(16-20)35-10-12-38-13-11-35/h4-5,7,9,14-17,37H,10-13H2,1-3H3,(H,34,36)
InChIKeyYQQYJWLLOVPVSE-UHFFFAOYSA-N
XLogP4.68
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.54
LogP ≤ 54.68
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'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
N-[4-methyl-3-(6-morpholin-4-ylpyrimidin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 78325057
N-[4-methyl-3-(2-morpholin-4-ylpyridin-4-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 86296699
2-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117610115
N-[3-[2-(2-hydroxyethylamino)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 132067922
3-[2-(6-acetamido-3-pyridinyl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 46911110
[4-[6-Amino-5-[6-(trifluoromethyl)-3-pyridyl]-3-pyridyl]phenyl]-morpholino-methanone
CID 71457442
7-methyl-4-(3-(2-morpholinopyridin-4-yl)phenyl)-8-(trifluoromethyl)-1H-benzo[b][1,4]diazepin-2(3H)-one
CID 22317258
3-((6-acetamidopyridin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamide
CID 54584314
2-(2-cyanopropan-2-yl)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-4-carboxamide
CID 86295249
5-(dimethylamino)-N-[3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylphenyl]pyridine-3-carboxamide
CID 86295251
N-[3-[6-(2,2-dimethylmorpholin-4-yl)-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 86296096

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255638) is N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(C#CC(C)(C)O)nc(N2CCOCC2)c1.
What is the InChIKey of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is YQQYJWLLOVPVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-18-4-5-21(34-26(36)19-7-9-32-24(15-19)28(29,30)31)17-23(18)20-14-22(6-8-27(2,3)37)33-25(16-20)35-10-12-38-13-11-35/h4-5,7,9,14-17,37H,10-13H2,1-3H3,(H,34,36).
What are the key properties of N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 524.54 g/mol, XLogP of 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(3-hydroxy-3-methylbut-1-ynyl)-6-morpholin-4-yl-4-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).