2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone

C26H26F3N7O3 — CID 58563280

IUPAC2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCOCC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H26F3N7O3/c1-16-24(36-15-23(32-33-36)22-14-31-34(3)17(22)2)8-18(13-30-16)9-25(37)19-10-20(35-4-6-38-7-5-35)12-21(11-19)39-26(27,28)29/h8,10-15H,4-7,9H2,1-3H3
InChIKeyITYROIPKIPVHJG-UHFFFAOYSA-N
MW541.53 g/mol
LogP3.84
Rot. Bonds7

About 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563280) has the molecular formula C26H26F3N7O3 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID58563280
Molecular FormulaC26H26F3N7O3
Molecular Weight541.53 g/mol
Exact Mass541.20
IUPAC Name2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCOCC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H26F3N7O3/c1-16-24(36-15-23(32-33-36)22-14-31-34(3)17(22)2)8-18(13-30-16)9-25(37)19-10-20(35-4-6-38-7-5-35)12-21(11-19)39-26(27,28)29/h8,10-15H,4-7,9H2,1-3H3
InChIKeyITYROIPKIPVHJG-UHFFFAOYSA-N
XLogP3.84
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.53
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

US11787810, Example 38
CID 162358848
US11787810, Example 41
CID 162359391
(3-Methoxyphenyl)-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]methanone
CID 72548222
[5-[3-Fluoro-5-(trifluoromethoxy)phenyl]-1-(3-pyridyl)pyrazol-3-yl]-morpholino-methanone
CID 86574669
US12202823, Example 50
CID 167152167
(3-Methoxyphenyl)-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]methanone
CID 72548453
1-[2-Methyl-4-[[2-methyl-6-[6-(trifluoromethyl)pyridin-3-yl]pyridin-3-yl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
CID 25057989
1-[4-[[2-Methyl-6-[6-(trifluoromethyl)-3-pyridinyl]-3-pyridinyl]methoxy]phenyl]-4-(triazol-1-yl)butan-1-one
CID 25057990
N-[5-[4-(5-methoxypyridin-3-yl)triazol-1-yl]-6-methylpyridin-3-yl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
CID 45102624
N-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methylpyridin-3-yl]-3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)benzamide
CID 45255517
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366306
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide
CID 58366345

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone (CID 58563280) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCOCC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is ITYROIPKIPVHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3/c1-16-24(36-15-23(32-33-36)22-14-31-34(3)17(22)2)8-18(13-30-16)9-25(37)19-10-20(35-4-6-38-7-5-35)12-21(11-19)39-26(27,28)29/h8,10-15H,4-7,9H2,1-3H3.
What are the key properties of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone?
2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 541.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-morpholin-4-yl-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).