ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate

C21H22ClN5O3 — CID 14390372

IUPACethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)nc3cccnc32)CC1
InChIInChI=1S/C21H22ClN5O3/c1-2-30-21(29)26-12-10-25(11-13-26)18(28)14-27-19(15-5-7-16(22)8-6-15)24-17-4-3-9-23-20(17)27/h3-9H,2,10-14H2,1H3
InChIKeyJHFIVGGUVFRHFU-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.05
Rot. Bonds4

About ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 14390372) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate
PubChem CID14390372
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Nameethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)nc3cccnc32)CC1
InChIInChI=1S/C21H22ClN5O3/c1-2-30-21(29)26-12-10-25(11-13-26)18(28)14-27-19(15-5-7-16(22)8-6-15)24-17-4-3-9-23-20(17)27/h3-9H,2,10-14H2,1H3
InChIKeyJHFIVGGUVFRHFU-UHFFFAOYSA-N
XLogP3.05
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate (CID 14390372) is ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cn2c(-c3ccc(Cl)cc3)nc3cccnc32)CC1.
What is the InChIKey of ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is JHFIVGGUVFRHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-2-30-21(29)26-12-10-25(11-13-26)18(28)14-27-19(15-5-7-16(22)8-6-15)24-17-4-3-9-23-20(17)27/h3-9H,2,10-14H2,1H3.
What are the key properties of ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 427.89 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-(4-chlorophenyl)imidazo[4,5-b]pyridin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 14390372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).