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

C26H29F3N8O2 — CID 58563375

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H29F3N8O2/c1-16-24(37-15-23(33-34-37)22-14-32-36(5)17(22)2)8-18(13-31-16)9-25(38)19-10-20(30-6-7-35(3)4)12-21(11-19)39-26(27,28)29/h8,10-15,30H,6-7,9H2,1-5H3
InChIKeyMNOZWZIGSFRHEE-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.98
Rot. Bonds10

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

1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone (PubChem CID 58563375) has the molecular formula C26H29F3N8O2 and a molecular weight of 542.57 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
PubChem CID58563375
Molecular FormulaC26H29F3N8O2
Molecular Weight542.57 g/mol
Exact Mass542.24
IUPAC Name1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C26H29F3N8O2/c1-16-24(37-15-23(33-34-37)22-14-32-36(5)17(22)2)8-18(13-31-16)9-25(38)19-10-20(30-6-7-35(3)4)12-21(11-19)39-26(27,28)29/h8,10-15,30H,6-7,9H2,1-5H3
InChIKeyMNOZWZIGSFRHEE-UHFFFAOYSA-N
XLogP3.98
TPSA102.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone?
The IUPAC name of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone (CID 58563375) is 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone.
What is the SMILES notation for 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone?
The canonical SMILES for 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(NCCN(C)C)cc(OC(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone?
The InChIKey is MNOZWZIGSFRHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N8O2/c1-16-24(37-15-23(33-34-37)22-14-32-36(5)17(22)2)8-18(13-31-16)9-25(38)19-10-20(30-6-7-35(3)4)12-21(11-19)39-26(27,28)29/h8,10-15,30H,6-7,9H2,1-5H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone?
1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone has a molecular weight of 542.57 g/mol, XLogP of 3.98, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone is sourced from PubChem (CID 58563375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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