1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

C22H18Cl2N4O2S — CID 146246688

IUPAC1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2cn(S)c3ncc(N4CC(O)C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N4O2S/c23-19-2-1-13(5-20(19)24)9-26-4-3-14(6-21(26)30)18-12-28(31)22-17(18)7-15(8-25-22)27-10-16(29)11-27/h1-8,12,16,29,31H,9-11H2
InChIKeyBXWBPTLKVGLUPO-UHFFFAOYSA-N
MW473.39 g/mol
LogP4.09
Rot. Bonds4

About 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one

1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (PubChem CID 146246688) has the molecular formula C22H18Cl2N4O2S and a molecular weight of 473.39 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
PubChem CID146246688
Molecular FormulaC22H18Cl2N4O2S
Molecular Weight473.39 g/mol
Exact Mass472.05
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one
SMILESO=c1cc(-c2cn(S)c3ncc(N4CC(O)C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H18Cl2N4O2S/c23-19-2-1-13(5-20(19)24)9-26-4-3-14(6-21(26)30)18-12-28(31)22-17(18)7-15(8-25-22)27-10-16(29)11-27/h1-8,12,16,29,31H,9-11H2
InChIKeyBXWBPTLKVGLUPO-UHFFFAOYSA-N
XLogP4.09
TPSA63.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.39
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one (CID 146246688) is 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is O=c1cc(-c2cn(S)c3ncc(N4CC(O)C4)cc23)ccn1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
The InChIKey is BXWBPTLKVGLUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N4O2S/c23-19-2-1-13(5-20(19)24)9-26-4-3-14(6-21(26)30)18-12-28(31)22-17(18)7-15(8-25-22)27-10-16(29)11-27/h1-8,12,16,29,31H,9-11H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one?
1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one has a molecular weight of 473.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-4-[5-(3-hydroxyazetidin-1-yl)-1-sulfanylpyrrolo[2,3-b]pyridin-3-yl]pyridin-2-one is sourced from PubChem (CID 146246688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).