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

C19H22FN5O2S — CID 46389164

IUPAC2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)N1CCN(Cc2nc3cccnc3n2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H22FN5O2S/c1-2-28(26,27)24-11-9-23(10-12-24)14-18-22-17-7-4-8-21-19(17)25(18)16-6-3-5-15(20)13-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyNNXURHFFKIKMAN-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.03
Rot. Bonds5

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

2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine (PubChem CID 46389164) has the molecular formula C19H22FN5O2S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine
PubChem CID46389164
Molecular FormulaC19H22FN5O2S
Molecular Weight403.48 g/mol
Exact Mass403.15
IUPAC Name2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine
SMILESCCS(=O)(=O)N1CCN(Cc2nc3cccnc3n2-c2cccc(F)c2)CC1
InChIInChI=1S/C19H22FN5O2S/c1-2-28(26,27)24-11-9-23(10-12-24)14-18-22-17-7-4-8-21-19(17)25(18)16-6-3-5-15(20)13-16/h3-8,13H,2,9-12,14H2,1H3
InChIKeyNNXURHFFKIKMAN-UHFFFAOYSA-N
XLogP2.03
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine?
The IUPAC name of 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine (CID 46389164) is 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine.
What is the SMILES notation for 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine?
The canonical SMILES for 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine is CCS(=O)(=O)N1CCN(Cc2nc3cccnc3n2-c2cccc(F)c2)CC1.
What is the InChIKey of 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine?
The InChIKey is NNXURHFFKIKMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O2S/c1-2-28(26,27)24-11-9-23(10-12-24)14-18-22-17-7-4-8-21-19(17)25(18)16-6-3-5-15(20)13-16/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine?
2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine has a molecular weight of 403.48 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethylsulfonylpiperazin-1-yl)methyl]-3-(3-fluorophenyl)imidazo[4,5-b]pyridine is sourced from PubChem (CID 46389164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).