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]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C49H49Cl4N11O7S — CID 157145238

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]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

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]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 157145238) has the molecular formula C49H49Cl4N11O7S and a molecular weight of 1077.88 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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• PubChem CID: 157145238
• Molecular Formula: C49H49Cl4N11O7S
• Molecular Weight: 1077.88 g/mol
• Exact Mass: 1075.23
• 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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)c(C(=O)O)cnc32)cc1.NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1
• InChI: InChI=1S/C28H27Cl2N5O5S.C21H22Cl2N6O2/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;22-12-6-13(23)8-15(7-12)26-10-18(30)29-5-1-2-14(11-29)28-19-16-3-4-25-21(16)27-9-17(19)20(24)31/h4-8,10-14,20,31H,2-3,9,15-16H2,1H3,(H,32,33)(H,37,38);3-4,6-9,14,26H,1-2,5,10-11H2,(H2,24,31)(H2,25,27,28)/t20-;14-/m11/s1
• InChIKey: AKPXLIMICGMLDP-VVMLIRAMSA-N
• XLogP: 8.59
• TPSA: 249.77 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1077.88
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 157145238) is 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]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is Cc1ccc(S(=O)(=O)n2ccc3c(N[C@@H]4CCCN(C(=O)CNc5cc(Cl)cc(Cl)c5)C4)c(C(=O)O)cnc32)cc1.NC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCCN(C(=O)CNc2cc(Cl)cc(Cl)c2)C1.

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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

The InChIKey is AKPXLIMICGMLDP-VVMLIRAMSA-N. The full InChI is InChI=1S/C28H27Cl2N5O5S.C21H22Cl2N6O2/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;22-12-6-13(23)8-15(7-12)26-10-18(30)29-5-1-2-14(11-29)28-19-16-3-4-25-21(16)27-9-17(19)20(24)31/h4-8,10-14,20,31H,2-3,9,15-16H2,1H3,(H,32,33)(H,37,38);3-4,6-9,14,26H,1-2,5,10-11H2,(H2,24,31)(H2,25,27,28)/t20-;14-/m11/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]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?

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]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 1077.88 g/mol, XLogP of 8.59, 14 rotatable bonds, 7 hydrogen bond donors, and 13 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;4-[[(3R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 157145238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).