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

C25H25ClFN5O2S — CID 46389127

IUPAC2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine
SMILESCc1cc(C)cc(-n2c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nc3cccnc32)c1
InChIInChI=1S/C25H25ClFN5O2S/c1-17-12-18(2)14-19(13-17)32-24(29-23-4-3-7-28-25(23)32)16-30-8-10-31(11-9-30)35(33,34)20-5-6-22(27)21(26)15-20/h3-7,12-15H,8-11,16H2,1-2H3
InChIKeyYVRMGFHNQQYKNQ-UHFFFAOYSA-N
MW514.03 g/mol
LogP4.34
Rot. Bonds5

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

2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine (PubChem CID 46389127) has the molecular formula C25H25ClFN5O2S and a molecular weight of 514.03 g/mol. Its IUPAC name is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine
PubChem CID46389127
Molecular FormulaC25H25ClFN5O2S
Molecular Weight514.03 g/mol
Exact Mass513.14
IUPAC Name2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine
SMILESCc1cc(C)cc(-n2c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nc3cccnc32)c1
InChIInChI=1S/C25H25ClFN5O2S/c1-17-12-18(2)14-19(13-17)32-24(29-23-4-3-7-28-25(23)32)16-30-8-10-31(11-9-30)35(33,34)20-5-6-22(27)21(26)15-20/h3-7,12-15H,8-11,16H2,1-2H3
InChIKeyYVRMGFHNQQYKNQ-UHFFFAOYSA-N
XLogP4.34
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.03
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine (CID 46389127) is 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine is Cc1cc(C)cc(-n2c(CN3CCN(S(=O)(=O)c4ccc(F)c(Cl)c4)CC3)nc3cccnc32)c1.
What is the InChIKey of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine?
The InChIKey is YVRMGFHNQQYKNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN5O2S/c1-17-12-18(2)14-19(13-17)32-24(29-23-4-3-7-28-25(23)32)16-30-8-10-31(11-9-30)35(33,34)20-5-6-22(27)21(26)15-20/h3-7,12-15H,8-11,16H2,1-2H3.
What are the key properties of 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine?
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine has a molecular weight of 514.03 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-(3,5-dimethylphenyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 46389127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).