but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone

C56H53F7N6O6 — CID 159190024

IUPACbut-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESC#CCCO.C#CCCOc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.Cc1ncc(CC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(F)c(N2CCOCC2)c1
InChIInChI=1S/C28H26F3N3O3.C24H21F4N3O2.C4H6O/c1-3-4-10-37-27-25(34-8-11-36-12-9-34)16-22(18-33-27)24-13-20(17-32-19(24)2)14-26(35)21-6-5-7-23(15-21)28(29,30)31;1-15-20(18-12-21(23(25)30-14-18)31-5-7-33-8-6-31)9-16(13-29-15)10-22(32)17-3-2-4-19(11-17)24(26,27)28;1-2-3-4-5/h1,5-7,13,15-18H,4,8-12,14H2,2H3;2-4,9,11-14H,5-8,10H2,1H3;1,5H,3-4H2
InChIKeyKNYVJJRFBHQGBF-UHFFFAOYSA-N
MW1039.06 g/mol
LogP10.01
Rot. Bonds14

About but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone

but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159190024) has the molecular formula C56H53F7N6O6 and a molecular weight of 1039.06 g/mol. Its IUPAC name is but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Namebut-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID159190024
Molecular FormulaC56H53F7N6O6
Molecular Weight1039.06 g/mol
Exact Mass1038.39
IUPAC Namebut-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone
SMILESC#CCCO.C#CCCOc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.Cc1ncc(CC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(F)c(N2CCOCC2)c1
InChIInChI=1S/C28H26F3N3O3.C24H21F4N3O2.C4H6O/c1-3-4-10-37-27-25(34-8-11-36-12-9-34)16-22(18-33-27)24-13-20(17-32-19(24)2)14-26(35)21-6-5-7-23(15-21)28(29,30)31;1-15-20(18-12-21(23(25)30-14-18)31-5-7-33-8-6-31)9-16(13-29-15)10-22(32)17-3-2-4-19(11-17)24(26,27)28;1-2-3-4-5/h1,5-7,13,15-18H,4,8-12,14H2,2H3;2-4,9,11-14H,5-8,10H2,1H3;1,5H,3-4H2
InChIKeyKNYVJJRFBHQGBF-UHFFFAOYSA-N
XLogP10.01
TPSA140.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.06
LogP ≤ 510.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone (CID 159190024) is but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone is C#CCCO.C#CCCOc1ncc(-c2cc(CC(=O)c3cccc(C(F)(F)F)c3)cnc2C)cc1N1CCOCC1.Cc1ncc(CC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(F)c(N2CCOCC2)c1.
What is the InChIKey of but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KNYVJJRFBHQGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O3.C24H21F4N3O2.C4H6O/c1-3-4-10-37-27-25(34-8-11-36-12-9-34)16-22(18-33-27)24-13-20(17-32-19(24)2)14-26(35)21-6-5-7-23(15-21)28(29,30)31;1-15-20(18-12-21(23(25)30-14-18)31-5-7-33-8-6-31)9-16(13-29-15)10-22(32)17-3-2-4-19(11-17)24(26,27)28;1-2-3-4-5/h1,5-7,13,15-18H,4,8-12,14H2,2H3;2-4,9,11-14H,5-8,10H2,1H3;1,5H,3-4H2.
What are the key properties of but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone?
but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 1039.06 g/mol, XLogP of 10.01, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-yn-1-ol;2-[5-(6-but-3-ynoxy-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone;2-[5-(6-fluoro-5-morpholin-4-yl-3-pyridinyl)-6-methyl-3-pyridinyl]-1-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159190024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).