N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine

C23H31F3N6OSSi — CID 70948862

IUPACN-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(/C=C/c2cn(S)nc2-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C23H31F3N6OSSi/c1-5-27-12-18-10-17(11-28-13-18)6-7-19-14-32(34)30-21(19)22-29-20(23(24,25)26)15-31(22)16-33-8-9-35(2,3)4/h6-7,10-11,13-15,27,34H,5,8-9,12,16H2,1-4H3/b7-6+
InChIKeyOKZZQDIGXRNFSE-VOTSOKGWSA-N
MW524.69 g/mol
LogP5.45
Rot. Bonds11

About N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine

N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine (PubChem CID 70948862) has the molecular formula C23H31F3N6OSSi and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine
PubChem CID70948862
Molecular FormulaC23H31F3N6OSSi
Molecular Weight524.69 g/mol
Exact Mass524.20
IUPAC NameN-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine
SMILESCCNCc1cncc(/C=C/c2cn(S)nc2-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)c1
InChIInChI=1S/C23H31F3N6OSSi/c1-5-27-12-18-10-17(11-28-13-18)6-7-19-14-32(34)30-21(19)22-29-20(23(24,25)26)15-31(22)16-33-8-9-35(2,3)4/h6-7,10-11,13-15,27,34H,5,8-9,12,16H2,1-4H3/b7-6+
InChIKeyOKZZQDIGXRNFSE-VOTSOKGWSA-N
XLogP5.45
TPSA69.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine (CID 70948862) is N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine is CCNCc1cncc(/C=C/c2cn(S)nc2-c2nc(C(F)(F)F)cn2COCC[Si](C)(C)C)c1.
What is the InChIKey of N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
The InChIKey is OKZZQDIGXRNFSE-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H31F3N6OSSi/c1-5-27-12-18-10-17(11-28-13-18)6-7-19-14-32(34)30-21(19)22-29-20(23(24,25)26)15-31(22)16-33-8-9-35(2,3)4/h6-7,10-11,13-15,27,34H,5,8-9,12,16H2,1-4H3/b7-6+.
What are the key properties of N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine?
N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine has a molecular weight of 524.69 g/mol, XLogP of 5.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(E)-2-[1-sulfanyl-3-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrazol-4-yl]ethenyl]-3-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 70948862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).