2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

C29H32F3N7O — CID 58366668

IUPAC2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O/c1-19-6-7-21(14-27(19)39-18-26(35-36-39)24-17-34-37(3)20(24)2)15-28(40)23-16-22(29(30,31)32)8-9-25(23)33-10-13-38-11-4-5-12-38/h6-9,14,16-18,33H,4-5,10-13,15H2,1-3H3
InChIKeyDWEYUCRUDFJONN-UHFFFAOYSA-N
MW551.62 g/mol
LogP5.24
Rot. Bonds9

About 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58366668) has the molecular formula C29H32F3N7O and a molecular weight of 551.62 g/mol. Its IUPAC name is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58366668
Molecular FormulaC29H32F3N7O
Molecular Weight551.62 g/mol
Exact Mass551.26
IUPAC Name2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O/c1-19-6-7-21(14-27(19)39-18-26(35-36-39)24-17-34-37(3)20(24)2)15-28(40)23-16-22(29(30,31)32)8-9-25(23)33-10-13-38-11-4-5-12-38/h6-9,14,16-18,33H,4-5,10-13,15H2,1-3H3
InChIKeyDWEYUCRUDFJONN-UHFFFAOYSA-N
XLogP5.24
TPSA80.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-N-[2-[3-(4-fluorophenyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389971
1-phenyl-N-[2-[(4-pyrazol-1-ylbenzoyl)amino]ethyl]-3-(trifluoromethyl)pyrazole-4-carboxamide;hydrochloride
CID 46885187
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[4-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389232
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[6-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389400
N-ethyl-5-methyl-2-(triazol-2-yl)-N-[2-[3-[5-(trifluoromethyl)pyridin-2-yl]pyrazol-1-yl]ethyl]benzamide
CID 57389401
N-[2-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]ethyl]-5-methyl-2-(triazol-2-yl)benzamide
CID 57389883
N-{2-[4-(5-fluoropyridin-2-yl)-1H-pyrazol-1-yl]ethyl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 57390051
2-ethyl-5-methyl-N-[(3S)-3-[methyl-[5-methyl-2-(triazol-2-yl)benzoyl]amino]-4-phenylbutyl]pyrazole-3-carboxamide
CID 73352182
N-[(2S)-1-[3-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 118020300
N-[(2S)-1-[4-(5-fluoro-2-pyridinyl)pyrazol-1-yl]propan-2-yl]-5-methyl-2-(triazol-2-yl)benzamide
CID 118020539
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
3-(4-fluorophenyl)-1-phenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134154175

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (CID 58366668) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(C(F)(F)F)ccc2NCCN2CCCC2)cc1-n1cc(-c2cnn(C)c2C)nn1.
What is the InChIKey of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is DWEYUCRUDFJONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-19-6-7-21(14-27(19)39-18-26(35-36-39)24-17-34-37(3)20(24)2)15-28(40)23-16-22(29(30,31)32)8-9-25(23)33-10-13-38-11-4-5-12-38/h6-9,14,16-18,33H,4-5,10-13,15H2,1-3H3.
What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 551.62 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58366668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).