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

C27H31F3N8O2 — CID 58563334

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

IUPAC1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N(C)CCN(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H31F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-37(6)18(23)2)9-19(14-31-17)10-26(39)20-11-21(36(5)8-7-35(3)4)13-22(12-20)40-27(28,29)30/h9,11-16H,7-8,10H2,1-6H3
InChIKeyFKTWPFSQPMNGIA-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.00
Rot. Bonds10

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

1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone (PubChem CID 58563334) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is 1-[3-[2-(dimethylamino)ethyl-methylamino]-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)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
PubChem CID58563334
Molecular FormulaC27H31F3N8O2
Molecular Weight556.59 g/mol
Exact Mass556.25
IUPAC Name1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N(C)CCN(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H31F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-37(6)18(23)2)9-19(14-31-17)10-26(39)20-11-21(36(5)8-7-35(3)4)13-22(12-20)40-27(28,29)30/h9,11-16H,7-8,10H2,1-6H3
InChIKeyFKTWPFSQPMNGIA-UHFFFAOYSA-N
XLogP4.00
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(dimethylamino)ethyl-methylamino]-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)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone (CID 58563334) is 1-[3-[2-(dimethylamino)ethyl-methylamino]-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)ethyl-methylamino]-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)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N(C)CCN(C)C)c2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone?
The InChIKey is FKTWPFSQPMNGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-37(6)18(23)2)9-19(14-31-17)10-26(39)20-11-21(36(5)8-7-35(3)4)13-22(12-20)40-27(28,29)30/h9,11-16H,7-8,10H2,1-6H3.
What are the key properties of 1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone?
1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone has a molecular weight of 556.59 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethoxy)phenyl]-2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]ethanone is sourced from PubChem (CID 58563334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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