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

C29H32F3N7O — CID 58367001

IUPAC2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O/c1-19-6-7-21(12-27(19)39-18-26(35-36-39)25-17-34-37(3)20(25)2)13-28(40)22-14-23(29(30,31)32)16-24(15-22)33-8-11-38-9-4-5-10-38/h6-7,12,14-18,33H,4-5,8-11,13H2,1-3H3
InChIKeyKWIJBNWNXQYNEN-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-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone

2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 58367001) 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-[3-(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-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
PubChem CID58367001
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-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone
SMILESCc1ccc(CC(=O)c2cc(NCCN3CCCC3)cc(C(F)(F)F)c2)cc1-n1cc(-c2cnn(C)c2C)nn1
InChIInChI=1S/C29H32F3N7O/c1-19-6-7-21(12-27(19)39-18-26(35-36-39)25-17-34-37(3)20(25)2)13-28(40)22-14-23(29(30,31)32)16-24(15-22)33-8-11-38-9-4-5-10-38/h6-7,12,14-18,33H,4-5,8-11,13H2,1-3H3
InChIKeyKWIJBNWNXQYNEN-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

3-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118394458
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[6-(5-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411468
1,3-diphenyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methyl]pyrazole-4-carboxamide
CID 134134012
N-(5-carbamoyl-2-(4-methyl-1H-pyrazol-1-yl)phenyl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392429
3-(1-methyl-1H-pyrazol-3-yl)-N-[4-(4-methyl-1H-pyrazol-1-yl)pyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118392500
N-(1-acetyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392831
2-fluoro-N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392870
N-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118392877
N-(5-(2-amino-2-oxoethyl)-2-phenylpyridin-3-yl)-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118393256
2-fluoro-5-(1-methylpyrazol-3-yl)-N-(2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)-4-(trifluoromethyl)benzamide
CID 118393355
2-fluoro-5-(1-methylpyrazol-3-yl)-N-[5-(5-oxopyrrolidin-2-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411455
3-(1-methylpyrazol-3-yl)-N-[6-(2-oxopyrrolidin-3-yl)-2-phenylpyridin-3-yl]-4-(trifluoromethyl)benzamide
CID 118411463

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(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-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone (CID 58367001) is 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(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-[3-(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-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is Cc1ccc(CC(=O)c2cc(NCCN3CCCC3)cc(C(F)(F)F)c2)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-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KWIJBNWNXQYNEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O/c1-19-6-7-21(12-27(19)39-18-26(35-36-39)25-17-34-37(3)20(25)2)13-28(40)22-14-23(29(30,31)32)16-24(15-22)33-8-11-38-9-4-5-10-38/h6-7,12,14-18,33H,4-5,8-11,13H2,1-3H3.
What are the key properties of 2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone?
2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[3-(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-[3-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58367001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).