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

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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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-2-[(3-methoxyphenyl)methyl]-6-(1-methyltriazol-4-yl)pyridine-4-carboxamide
CID 164609805
3-methoxy-N-methyl-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-(3-pyrrolidin-1-ylpropyl)amino]benzamide
CID 68208730
3-methoxy-N-methyl-5-[2-(propan-2-ylamino)ethyl-[3-(1-propan-2-ylpyrazol-4-yl)quinoxalin-6-yl]amino]benzamide
CID 68208860
3-[2-aminoethyl-[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]amino]-5-methoxy-N-methylbenzamide
CID 68209101
3-methoxy-N-methyl-5-[[3-(1-methylpyrazol-4-yl)quinoxalin-6-yl]-[2-(propan-2-ylamino)ethyl]amino]benzamide
CID 68209431
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
US11787810, Example 38
CID 162358848
US11787810, Example 55
CID 162359025
US11787810, Example 41
CID 162359391
2-fluoro-3-methoxy-N-[3-[1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]benzamide
CID 177374979
4-[5-[3-Fluoro-5-(trifluoromethoxy)phenyl]-1-(3-pyridyl)pyrazol-3-yl]-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 73335118

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).