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

C27H29F3N8O2 — CID 58563499

IUPAC2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-36(4)18(23)2)9-19(14-31-17)10-26(39)20-11-21(37-7-5-35(3)6-8-37)13-22(12-20)40-27(28,29)30/h9,11-16H,5-8,10H2,1-4H3
InChIKeyPDLAEFZOYNXFEJ-UHFFFAOYSA-N
MW554.58 g/mol
LogP3.76
Rot. Bonds7

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

2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (PubChem CID 58563499) has the molecular formula C27H29F3N8O2 and a molecular weight of 554.58 g/mol. Its IUPAC name is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-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-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
PubChem CID58563499
Molecular FormulaC27H29F3N8O2
Molecular Weight554.58 g/mol
Exact Mass554.24
IUPAC Name2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone
SMILESCc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C27H29F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-36(4)18(23)2)9-19(14-31-17)10-26(39)20-11-21(37-7-5-35(3)6-8-37)13-22(12-20)40-27(28,29)30/h9,11-16H,5-8,10H2,1-4H3
InChIKeyPDLAEFZOYNXFEJ-UHFFFAOYSA-N
XLogP3.76
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.58
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

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[3-Methoxy-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]phenyl]-pyrrolidin-1-ylmethanone
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[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
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4-[5-[3-(Difluoromethoxy)-5-fluoro-phenyl]-1-(3-pyridyl)pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
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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
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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-methylpiperazin-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-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone (CID 58563499) is 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-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-methylpiperazin-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-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is Cc1ncc(CC(=O)c2cc(OC(F)(F)F)cc(N3CCN(C)CC3)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-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is PDLAEFZOYNXFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N8O2/c1-17-25(38-16-24(33-34-38)23-15-32-36(4)18(23)2)9-19(14-31-17)10-26(39)20-11-21(37-7-5-35(3)6-8-37)13-22(12-20)40-27(28,29)30/h9,11-16H,5-8,10H2,1-4H3.
What are the key properties of 2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone?
2-[5-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-6-methyl-3-pyridinyl]-1-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 554.58 g/mol, XLogP of 3.76, 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-(4-methylpiperazin-1-yl)-5-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 58563499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).