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

C28H31F3N8O2 — CID 58563484

IUPAC2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
SMILESCCN1CCN(c2cc(OC(F)(F)F)cc(C(=O)Cc3cnc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)c2)CC1
InChIInChI=1S/C28H31F3N8O2/c1-5-37-6-8-38(9-7-37)22-12-21(13-23(14-22)41-28(29,30)31)27(40)11-20-10-26(18(2)32-15-20)39-17-25(34-35-39)24-16-33-36(4)19(24)3/h10,12-17H,5-9,11H2,1-4H3
InChIKeyNNTJFZCVBMNFEV-UHFFFAOYSA-N
MW568.60 g/mol
LogP4.15
Rot. Bonds8

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

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563484) has the molecular formula C28H31F3N8O2 and a molecular weight of 568.60 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID58563484
Molecular FormulaC28H31F3N8O2
Molecular Weight568.60 g/mol
Exact Mass568.25
IUPAC Name2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
SMILESCCN1CCN(c2cc(OC(F)(F)F)cc(C(=O)Cc3cnc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)c2)CC1
InChIInChI=1S/C28H31F3N8O2/c1-5-37-6-8-38(9-7-37)22-12-21(13-23(14-22)41-28(29,30)31)27(40)11-20-10-26(18(2)32-15-20)39-17-25(34-35-39)24-16-33-36(4)19(24)3/h10,12-17H,5-9,11H2,1-4H3
InChIKeyNNTJFZCVBMNFEV-UHFFFAOYSA-N
XLogP4.15
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.60
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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
2-Methyl-5-pyridin-3-yl-7-(trifluoromethoxy)pyrazolo[3,4-c]quinolin-4-one
CID 172525511
(3-Methoxyphenyl)-[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]methanone
CID 72548222
4-[5-[3-Fluoro-5-(trifluoromethoxy)phenyl]-1-(3-pyridyl)pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 73335118
4-[5-[3-(Difluoromethoxy)-5-fluoro-phenyl]-1-(3-pyridyl)pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 73335316
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
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CID 25169563

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-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (CID 58563484) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is CCN1CCN(c2cc(OC(F)(F)F)cc(C(=O)Cc3cnc(C)c(-n4cc(-c5cnn(C)c5C)nn4)c3)c2)CC1.
What is the InChIKey of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is NNTJFZCVBMNFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O2/c1-5-37-6-8-38(9-7-37)22-12-21(13-23(14-22)41-28(29,30)31)27(40)11-20-10-26(18(2)32-15-20)39-17-25(34-35-39)24-16-33-36(4)19(24)3/h10,12-17H,5-9,11H2,1-4H3.
What are the key properties of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 568.60 g/mol, XLogP of 4.15, 8 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-(4-ethylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).