ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

C26H22F3N5O2 — CID 66964146

IUPACethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cnn12
InChIInChI=1S/C26H22F3N5O2/c1-3-36-24(35)25(2,14-16-7-5-4-6-8-16)21-11-12-30-23-18(15-31-34(21)23)22-32-19-10-9-17(26(27,28)29)13-20(19)33-22/h4-13,15H,3,14H2,1-2H3,(H,32,33)
InChIKeyHKSVQHRIOOUZLD-UHFFFAOYSA-N
MW493.49 g/mol
LogP5.35
Rot. Bonds6

About ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate

ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (PubChem CID 66964146) has the molecular formula C26H22F3N5O2 and a molecular weight of 493.49 g/mol. Its IUPAC name is ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
PubChem CID66964146
Molecular FormulaC26H22F3N5O2
Molecular Weight493.49 g/mol
Exact Mass493.17
IUPAC Nameethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cnn12
InChIInChI=1S/C26H22F3N5O2/c1-3-36-24(35)25(2,14-16-7-5-4-6-8-16)21-11-12-30-23-18(15-31-34(21)23)22-32-19-10-9-17(26(27,28)29)13-20(19)33-22/h4-13,15H,3,14H2,1-2H3,(H,32,33)
InChIKeyHKSVQHRIOOUZLD-UHFFFAOYSA-N
XLogP5.35
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2R)-2-methyl-2-[6-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 49855246
methyl 4-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54771763
ethyl (2R)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964295
Ethyl 2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66964510
ethyl (2R)-2-methyl-2-[2-methyl-3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]-3-phenylpropanoate
CID 118720404
ethyl (3S)-3-benzyl-10-[4-(trifluoromethyl)phenyl]-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-3-carboxylate
CID 118720417
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid
CID 162670615
ethyl (2S)-2-methyl-3-phenyl-2-[3-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate
CID 66963482
Ethyl 2-[4-(7H-pyrrolo[3,2-e][1,2,3]triazolo[1,5-c]pyrimidin-1-yl)cyclohexyl]acetate
CID 136341327
Ethyl 4-[[5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexane-1-carboxylate
CID 168220116
benzyl 2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-3H-benzimidazole-5-carboxylate
CID 122189087
2-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]-3-pyridinyl]acetic acid
CID 146646563

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The IUPAC name of ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate (CID 66964146) is ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate.
What is the SMILES notation for ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The canonical SMILES for ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is CCOC(=O)C(C)(Cc1ccccc1)c1ccnc2c(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cnn12.
What is the InChIKey of ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
The InChIKey is HKSVQHRIOOUZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O2/c1-3-36-24(35)25(2,14-16-7-5-4-6-8-16)21-11-12-30-23-18(15-31-34(21)23)22-32-19-10-9-17(26(27,28)29)13-20(19)33-22/h4-13,15H,3,14H2,1-2H3,(H,32,33).
What are the key properties of ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate?
ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate has a molecular weight of 493.49 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-phenyl-2-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]pyrazolo[1,5-a]pyrimidin-7-yl]propanoate is sourced from PubChem (CID 66964146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).