methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate

C26H25ClN4O4S — CID 144728710

IUPACmethyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2cccnc2n1C1CCN(S(=O)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C26H25ClN4O4S/c1-34-23-10-9-18(16-21(23)27)36(33)30-14-11-17(12-15-30)31-24(29-22-8-5-13-28-25(22)31)19-6-3-4-7-20(19)26(32)35-2/h3-10,13,16-17H,11-12,14-15H2,1-2H3
InChIKeyPKKHLPSMQCATAA-UHFFFAOYSA-N
MW525.03 g/mol
LogP4.91
Rot. Bonds6

About methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate

methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate (PubChem CID 144728710) has the molecular formula C26H25ClN4O4S and a molecular weight of 525.03 g/mol. Its IUPAC name is methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate
PubChem CID144728710
Molecular FormulaC26H25ClN4O4S
Molecular Weight525.03 g/mol
Exact Mass524.13
IUPAC Namemethyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate
SMILESCOC(=O)c1ccccc1-c1nc2cccnc2n1C1CCN(S(=O)c2ccc(OC)c(Cl)c2)CC1
InChIInChI=1S/C26H25ClN4O4S/c1-34-23-10-9-18(16-21(23)27)36(33)30-14-11-17(12-15-30)31-24(29-22-8-5-13-28-25(22)31)19-6-3-4-7-20(19)26(32)35-2/h3-10,13,16-17H,11-12,14-15H2,1-2H3
InChIKeyPKKHLPSMQCATAA-UHFFFAOYSA-N
XLogP4.91
TPSA86.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate?
The IUPAC name of methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate (CID 144728710) is methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate.
What is the SMILES notation for methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate?
The canonical SMILES for methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate is COC(=O)c1ccccc1-c1nc2cccnc2n1C1CCN(S(=O)c2ccc(OC)c(Cl)c2)CC1.
What is the InChIKey of methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate?
The InChIKey is PKKHLPSMQCATAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN4O4S/c1-34-23-10-9-18(16-21(23)27)36(33)30-14-11-17(12-15-30)31-24(29-22-8-5-13-28-25(22)31)19-6-3-4-7-20(19)26(32)35-2/h3-10,13,16-17H,11-12,14-15H2,1-2H3.
What are the key properties of methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate?
methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate has a molecular weight of 525.03 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[1-(3-chloro-4-methoxyphenyl)sulfinylpiperidin-4-yl]imidazo[4,5-b]pyridin-2-yl]benzoate is sourced from PubChem (CID 144728710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).