ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate

C21H18Cl3N5O4 — CID 142507890

IUPACethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(Cc2nc3nc(Cl)ccc3[nH]2)CC1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl3N5O4/c1-2-33-18(30)10-29-15(19(31)12-4-3-11(22)7-13(12)23)8-28(21(29)32)9-17-25-14-5-6-16(24)26-20(14)27-17/h3-7,15H,2,8-10H2,1H3,(H,25,26,27)
InChIKeyPEJBJSPSXMPLPP-UHFFFAOYSA-N
MW510.77 g/mol
LogP3.97
Rot. Bonds7

About ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate

ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate (PubChem CID 142507890) has the molecular formula C21H18Cl3N5O4 and a molecular weight of 510.77 g/mol. Its IUPAC name is ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate
PubChem CID142507890
Molecular FormulaC21H18Cl3N5O4
Molecular Weight510.77 g/mol
Exact Mass509.04
IUPAC Nameethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)N(Cc2nc3nc(Cl)ccc3[nH]2)CC1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H18Cl3N5O4/c1-2-33-18(30)10-29-15(19(31)12-4-3-11(22)7-13(12)23)8-28(21(29)32)9-17-25-14-5-6-16(24)26-20(14)27-17/h3-7,15H,2,8-10H2,1H3,(H,25,26,27)
InChIKeyPEJBJSPSXMPLPP-UHFFFAOYSA-N
XLogP3.97
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.77
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate (CID 142507890) is ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate is CCOC(=O)CN1C(=O)N(Cc2nc3nc(Cl)ccc3[nH]2)CC1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate?
The InChIKey is PEJBJSPSXMPLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl3N5O4/c1-2-33-18(30)10-29-15(19(31)12-4-3-11(22)7-13(12)23)8-28(21(29)32)9-17-25-14-5-6-16(24)26-20(14)27-17/h3-7,15H,2,8-10H2,1H3,(H,25,26,27).
What are the key properties of ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate?
ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate has a molecular weight of 510.77 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-5-(2,4-dichlorobenzoyl)-2-oxoimidazolidin-1-yl]acetate is sourced from PubChem (CID 142507890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).