N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide

C18H15Cl2N5O2 — CID 68522070

IUPACN-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)NCCC#N)c2ncc(-c3cc(Cl)cc(Cl)c3)cc21
InChIInChI=1S/C18H15Cl2N5O2/c1-24-15-7-12(11-5-13(19)8-14(20)6-11)9-23-17(15)25(18(24)27)10-16(26)22-4-2-3-21/h5-9H,2,4,10H2,1H3,(H,22,26)
InChIKeyUEQYHWDLHIIAGV-UHFFFAOYSA-N
MW404.26 g/mol
LogP2.74
Rot. Bonds5

About N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide

N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide (PubChem CID 68522070) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide
PubChem CID68522070
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC NameN-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide
SMILESCn1c(=O)n(CC(=O)NCCC#N)c2ncc(-c3cc(Cl)cc(Cl)c3)cc21
InChIInChI=1S/C18H15Cl2N5O2/c1-24-15-7-12(11-5-13(19)8-14(20)6-11)9-23-17(15)25(18(24)27)10-16(26)22-4-2-3-21/h5-9H,2,4,10H2,1H3,(H,22,26)
InChIKeyUEQYHWDLHIIAGV-UHFFFAOYSA-N
XLogP2.74
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide?
The IUPAC name of N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide (CID 68522070) is N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide?
The canonical SMILES for N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide is Cn1c(=O)n(CC(=O)NCCC#N)c2ncc(-c3cc(Cl)cc(Cl)c3)cc21.
What is the InChIKey of N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide?
The InChIKey is UEQYHWDLHIIAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c1-24-15-7-12(11-5-13(19)8-14(20)6-11)9-23-17(15)25(18(24)27)10-16(26)22-4-2-3-21/h5-9H,2,4,10H2,1H3,(H,22,26).
What are the key properties of N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide?
N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide has a molecular weight of 404.26 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-[6-(3,5-dichlorophenyl)-1-methyl-2-oxoimidazo[4,5-b]pyridin-3-yl]acetamide is sourced from PubChem (CID 68522070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).