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

C28H27F3N4O3 — CID 163255591

IUPACN-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC(C)(C)O)c(N2CCOCC2)c1
InChIInChI=1S/C28H27F3N4O3/c1-18-4-5-21(34-26(36)19-7-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-38-13-11-35)23(33-17-20)6-8-27(2,3)37/h4-5,7,9,14-17,37H,10-13H2,1-3H3,(H,34,36)
InChIKeyGUGISVFYWSYGFB-UHFFFAOYSA-N
MW524.54 g/mol
LogP4.68
Rot. Bonds4

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

N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 163255591) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID163255591
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESCc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cnc(C#CC(C)(C)O)c(N2CCOCC2)c1
InChIInChI=1S/C28H27F3N4O3/c1-18-4-5-21(34-26(36)19-7-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-38-13-11-35)23(33-17-20)6-8-27(2,3)37/h4-5,7,9,14-17,37H,10-13H2,1-3H3,(H,34,36)
InChIKeyGUGISVFYWSYGFB-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'}

Analyze N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 163255591) is N-[3-[6-(3-hydroxy-3-methylbut-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-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[3-[6-(3-hydroxy-3-methylbut-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#CC(C)(C)O)c(N2CCOCC2)c1.
What is the InChIKey of N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is GUGISVFYWSYGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-18-4-5-21(34-26(36)19-7-9-32-25(15-19)28(29,30)31)16-22(18)20-14-24(35-10-12-38-13-11-35)23(33-17-20)6-8-27(2,3)37/h4-5,7,9,14-17,37H,10-13H2,1-3H3,(H,34,36).
What are the key properties of N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[3-[6-(3-hydroxy-3-methylbut-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 4.68, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(3-hydroxy-3-methylbut-1-ynyl)-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 163255591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).