3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine

C26H28FN5O2S — CID 46389112

IUPAC3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(Cc3nc4cccnc4n3-c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C26H28FN5O2S/c1-18-15-20(3)24(16-19(18)2)35(33,34)31-13-11-30(12-14-31)17-25-29-23-5-4-10-28-26(23)32(25)22-8-6-21(27)7-9-22/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyBYCXEJKNZXNXML-UHFFFAOYSA-N
MW493.61 g/mol
LogP3.99
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine

3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine (PubChem CID 46389112) has the molecular formula C26H28FN5O2S and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine
PubChem CID46389112
Molecular FormulaC26H28FN5O2S
Molecular Weight493.61 g/mol
Exact Mass493.19
IUPAC Name3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine
SMILESCc1cc(C)c(S(=O)(=O)N2CCN(Cc3nc4cccnc4n3-c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C26H28FN5O2S/c1-18-15-20(3)24(16-19(18)2)35(33,34)31-13-11-30(12-14-31)17-25-29-23-5-4-10-28-26(23)32(25)22-8-6-21(27)7-9-22/h4-10,15-16H,11-14,17H2,1-3H3
InChIKeyBYCXEJKNZXNXML-UHFFFAOYSA-N
XLogP3.99
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine?
The IUPAC name of 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine (CID 46389112) is 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine is Cc1cc(C)c(S(=O)(=O)N2CCN(Cc3nc4cccnc4n3-c3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine?
The InChIKey is BYCXEJKNZXNXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2S/c1-18-15-20(3)24(16-19(18)2)35(33,34)31-13-11-30(12-14-31)17-25-29-23-5-4-10-28-26(23)32(25)22-8-6-21(27)7-9-22/h4-10,15-16H,11-14,17H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine?
3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine has a molecular weight of 493.61 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]methyl]imidazo[4,5-b]pyridine is sourced from PubChem (CID 46389112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).