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

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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Related Compounds

4-Fluoro-3-(((5-(1-methyl-1H-pyrazol-3-yl)pyridin-3-yl)methyl)amino)-N-(3-(trifluoromethoxy)phenyl)benzamide
CID 145925694
N-ethyl-N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methoxy-2-(triazol-2-yl)benzamide
CID 57389318
3-methoxy-N-methyl-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]benzamide
CID 68208730
[3-Methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 68208753
[3-[Cyclopropylmethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxyphenyl]-pyrrolidin-1-ylmethanone
CID 68208764
5-ethyl-1-[2-[(2S,4R)-4-fluoro-2-[[2-fluoro-3-(trifluoromethoxy)phenyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]pyrazolo[3,4-c]pyridine-3-carboxamide
CID 71009727
3,5-Dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-b]pyridin-6-yl]isoxazole
CID 117628356
US11787810, Example 55
CID 162359025
(3-Methoxyphenyl)-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]methanone
CID 72548222
US12202823, Example 50
CID 167152167
(3-Methoxyphenyl)-[3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-yl]methanone
CID 72548453
7-methoxy-N,N-dimethyl-2-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
CID 30869721

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).