3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid

C22H18ClFN6O4S — CID 67285249

About 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid

3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid (PubChem CID 67285249) has the molecular formula C22H18ClFN6O4S and a molecular weight of 516.94 g/mol. Its IUPAC name is 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
• PubChem CID: 67285249
• Molecular Formula: C22H18ClFN6O4S
• Molecular Weight: 516.94 g/mol
• Exact Mass: 516.08
• IUPAC Name: 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1
• InChI: InChI=1S/C22H18ClFN6O4S/c1-12-2-4-15(5-3-12)35(33,34)30-11-17(16-6-13(23)7-26-21(16)30)19-25-8-18(24)20(28-19)27-14-9-29(10-14)22(31)32/h2-8,11,14H,9-10H2,1H3,(H,31,32)(H,25,27,28)
• InChIKey: PZTHZYHABDRSJU-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 130.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.94
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?

The IUPAC name of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid (CID 67285249) is 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid.

What is the SMILES notation for 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?

The canonical SMILES for 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)n2cc(-c3ncc(F)c(NC4CN(C(=O)O)C4)n3)c3cc(Cl)cnc32)cc1.

What is the InChIKey of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?

The InChIKey is PZTHZYHABDRSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN6O4S/c1-12-2-4-15(5-3-12)35(33,34)30-11-17(16-6-13(23)7-26-21(16)30)19-25-8-18(24)20(28-19)27-14-9-29(10-14)22(31)32/h2-8,11,14H,9-10H2,1H3,(H,31,32)(H,25,27,28).

What are the key properties of 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid?

3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid has a molecular weight of 516.94 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-5-fluoropyrimidin-4-yl]amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 67285249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).