2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one

C33H33F3N6O — CID 142379600

IUPAC2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)ccn1.Cc1ccc(C)c(C#Cc2ccc3c(c2)ncn3-c2cnn(CCN(C)C)c2)c1
InChIInChI=1S/C24H25N5.C9H8F3NO/c1-18-5-6-19(2)21(13-18)9-7-20-8-10-24-23(14-20)25-17-29(24)22-15-26-28(16-22)12-11-27(3)4;1-2-8(14)7-5-6(3-4-13-7)9(10,11)12/h5-6,8,10,13-17H,11-12H2,1-4H3;3-5H,2H2,1H3
InChIKeyKMYYXOMJQUXBMB-UHFFFAOYSA-N
MW586.66 g/mol
LogP6.49
Rot. Bonds6

About 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one

2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one (PubChem CID 142379600) has the molecular formula C33H33F3N6O and a molecular weight of 586.66 g/mol. Its IUPAC name is 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one
PubChem CID142379600
Molecular FormulaC33H33F3N6O
Molecular Weight586.66 g/mol
Exact Mass586.27
IUPAC Name2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1cc(C(F)(F)F)ccn1.Cc1ccc(C)c(C#Cc2ccc3c(c2)ncn3-c2cnn(CCN(C)C)c2)c1
InChIInChI=1S/C24H25N5.C9H8F3NO/c1-18-5-6-19(2)21(13-18)9-7-20-8-10-24-23(14-20)25-17-29(24)22-15-26-28(16-22)12-11-27(3)4;1-2-8(14)7-5-6(3-4-13-7)9(10,11)12/h5-6,8,10,13-17H,11-12H2,1-4H3;3-5H,2H2,1H3
InChIKeyKMYYXOMJQUXBMB-UHFFFAOYSA-N
XLogP6.49
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.66
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The IUPAC name of 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one (CID 142379600) is 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one is CCC(=O)c1cc(C(F)(F)F)ccn1.Cc1ccc(C)c(C#Cc2ccc3c(c2)ncn3-c2cnn(CCN(C)C)c2)c1.
What is the InChIKey of 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
The InChIKey is KMYYXOMJQUXBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5.C9H8F3NO/c1-18-5-6-19(2)21(13-18)9-7-20-8-10-24-23(14-20)25-17-29(24)22-15-26-28(16-22)12-11-27(3)4;1-2-8(14)7-5-6(3-4-13-7)9(10,11)12/h5-6,8,10,13-17H,11-12H2,1-4H3;3-5H,2H2,1H3.
What are the key properties of 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one?
2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one has a molecular weight of 586.66 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-(2,5-dimethylphenyl)ethynyl]benzimidazol-1-yl]pyrazol-1-yl]-N,N-dimethylethanamine;1-[4-(trifluoromethyl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 142379600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).