2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine

C25H26ClN5O3S — CID 86272169

IUPAC2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine
SMILESCCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccncc4Cl)nc4ccc(OC)nc43)CC2)cc1
InChIInChI=1S/C25H26ClN5O3S/c1-3-17-4-6-19(7-5-17)35(32,33)30-14-11-18(12-15-30)31-24(20-10-13-27-16-21(20)26)28-22-8-9-23(34-2)29-25(22)31/h4-10,13,16,18H,3,11-12,14-15H2,1-2H3
InChIKeyIVGMCULPYOKTMU-UHFFFAOYSA-N
MW512.04 g/mol
LogP4.74
Rot. Bonds6

About 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine

2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine (PubChem CID 86272169) has the molecular formula C25H26ClN5O3S and a molecular weight of 512.04 g/mol. Its IUPAC name is 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine.

Molecular Properties

Compound Name2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine
PubChem CID86272169
Molecular FormulaC25H26ClN5O3S
Molecular Weight512.04 g/mol
Exact Mass511.14
IUPAC Name2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine
SMILESCCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccncc4Cl)nc4ccc(OC)nc43)CC2)cc1
InChIInChI=1S/C25H26ClN5O3S/c1-3-17-4-6-19(7-5-17)35(32,33)30-14-11-18(12-15-30)31-24(20-10-13-27-16-21(20)26)28-22-8-9-23(34-2)29-25(22)31/h4-10,13,16,18H,3,11-12,14-15H2,1-2H3
InChIKeyIVGMCULPYOKTMU-UHFFFAOYSA-N
XLogP4.74
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.04
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine?
The IUPAC name of 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine (CID 86272169) is 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine.
What is the SMILES notation for 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine?
The canonical SMILES for 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine is CCc1ccc(S(=O)(=O)N2CCC(n3c(-c4ccncc4Cl)nc4ccc(OC)nc43)CC2)cc1.
What is the InChIKey of 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine?
The InChIKey is IVGMCULPYOKTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3S/c1-3-17-4-6-19(7-5-17)35(32,33)30-14-11-18(12-15-30)31-24(20-10-13-27-16-21(20)26)28-22-8-9-23(34-2)29-25(22)31/h4-10,13,16,18H,3,11-12,14-15H2,1-2H3.
What are the key properties of 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine?
2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine has a molecular weight of 512.04 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pyridinyl)-3-[1-(4-ethylphenyl)sulfonylpiperidin-4-yl]-5-methoxyimidazo[4,5-b]pyridine is sourced from PubChem (CID 86272169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).