1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one

C20H18Cl3N5O — CID 137368591

IUPAC1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one
SMILESCCCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O
InChIInChI=1S/C20H18Cl3N5O/c1-2-7-28-14(8-12-3-4-13(21)9-15(12)22)10-27(20(28)29)11-18-24-16-5-6-17(23)25-19(16)26-18/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,25,26)
InChIKeyYKBVQFYYYFIMNX-UHFFFAOYSA-N
MW450.76 g/mol
LogP4.93
Rot. Bonds6

About 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one

1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one (PubChem CID 137368591) has the molecular formula C20H18Cl3N5O and a molecular weight of 450.76 g/mol. Its IUPAC name is 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one.

Molecular Properties

Compound Name1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one
PubChem CID137368591
Molecular FormulaC20H18Cl3N5O
Molecular Weight450.76 g/mol
Exact Mass449.06
IUPAC Name1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one
SMILESCCCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O
InChIInChI=1S/C20H18Cl3N5O/c1-2-7-28-14(8-12-3-4-13(21)9-15(12)22)10-27(20(28)29)11-18-24-16-5-6-17(23)25-19(16)26-18/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,25,26)
InChIKeyYKBVQFYYYFIMNX-UHFFFAOYSA-N
XLogP4.93
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one?
The IUPAC name of 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one (CID 137368591) is 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one.
What is the SMILES notation for 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one?
The canonical SMILES for 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one is CCCn1c(Cc2ccc(Cl)cc2Cl)cn(Cc2nc3nc(Cl)ccc3[nH]2)c1=O.
What is the InChIKey of 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one?
The InChIKey is YKBVQFYYYFIMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N5O/c1-2-7-28-14(8-12-3-4-13(21)9-15(12)22)10-27(20(28)29)11-18-24-16-5-6-17(23)25-19(16)26-18/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,25,26).
What are the key properties of 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one?
1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one has a molecular weight of 450.76 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-3-propylimidazol-2-one is sourced from PubChem (CID 137368591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).