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

C29H29Cl2N5O5S — CID 67517887

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

methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (PubChem CID 67517887) has the molecular formula C29H29Cl2N5O5S and a molecular weight of 630.55 g/mol. Its IUPAC name is methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
• PubChem CID: 67517887
• Molecular Formula: C29H29Cl2N5O5S
• Molecular Weight: 630.55 g/mol
• Exact Mass: 629.13
• IUPAC Name: methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate
• SMILES: COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N[C@H]1CCCCN1C(=O)CNc1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C29H29Cl2N5O5S/c1-18-6-8-22(9-7-18)42(39,40)36-12-10-23-27(24(29(38)41-2)16-33-28(23)36)34-25-5-3-4-11-35(25)26(37)17-32-21-14-19(30)13-20(31)15-21/h6-10,12-16,25,32H,3-5,11,17H2,1-2H3,(H,33,34)/t25-/m1/s1
• InChIKey: DMCJQQBMSVFVKZ-RUZDIDTESA-N
• XLogP: 5.54
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.55
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate (CID 67517887) is methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate.

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

The canonical SMILES for methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is COC(=O)c1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)c1N[C@H]1CCCCN1C(=O)CNc1cc(Cl)cc(Cl)c1.

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

The InChIKey is DMCJQQBMSVFVKZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29Cl2N5O5S/c1-18-6-8-22(9-7-18)42(39,40)36-12-10-23-27(24(29(38)41-2)16-33-28(23)36)34-25-5-3-4-11-35(25)26(37)17-32-21-14-19(30)13-20(31)15-21/h6-10,12-16,25,32H,3-5,11,17H2,1-2H3,(H,33,34)/t25-/m1/s1.

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

methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate has a molecular weight of 630.55 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2R)-1-[2-(3,5-dichloroanilino)acetyl]piperidin-2-yl]amino]-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-5-carboxylate is sourced from PubChem (CID 67517887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).