4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid

C28H27Cl2N5O5S — CID 126503485

About 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid

4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid (PubChem CID 126503485) has the molecular formula C28H27Cl2N5O5S and a molecular weight of 616.53 g/mol. Its IUPAC name is 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid
• PubChem CID: 126503485
• Molecular Formula: C28H27Cl2N5O5S
• Molecular Weight: 616.53 g/mol
• Exact Mass: 615.11
• IUPAC Name: 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)c(C(=O)O)cnc32)cc1
• InChI: InChI=1S/C28H27Cl2N5O5S/c1-17-4-6-22(7-5-17)41(39,40)35-10-8-23-26(24(28(37)38)14-32-27(23)35)33-20-3-2-9-34(16-20)25(36)15-31-21-12-18(29)11-19(30)13-21/h4-8,10-14,20,31H,2-3,9,15-16H2,1H3,(H,32,33)(H,37,38)/t20-/m1/s1
• InChIKey: SJOXFMDNJXWLMC-HXUWFJFHSA-N
• XLogP: 5.10
• TPSA: 133.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.53
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

The IUPAC name of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid (CID 126503485) is 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

The canonical SMILES for 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)c(C(=O)O)cnc32)cc1.

What is the InChIKey of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

The InChIKey is SJOXFMDNJXWLMC-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27Cl2N5O5S/c1-17-4-6-22(7-5-17)41(39,40)35-10-8-23-26(24(28(37)38)14-32-27(23)35)33-20-3-2-9-34(16-20)25(36)15-31-21-12-18(29)11-19(30)13-21/h4-8,10-14,20,31H,2-3,9,15-16H2,1H3,(H,32,33)(H,37,38)/t20-/m1/s1.

What are the key properties of 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid?

4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid has a molecular weight of 616.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 126503485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).