2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H39ClN4O4S — CID 155173144

About 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155173144) has the molecular formula C36H39ClN4O4S and a molecular weight of 659.25 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 155173144
• Molecular Formula: C36H39ClN4O4S
• Molecular Weight: 659.25 g/mol
• Exact Mass: 658.24
• IUPAC Name: 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2nc(-c3cnc4c(c3)c(C3CCN(C5COC5)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C36H39ClN4O4S/c1-20-14-28-32(30(22-6-8-24(37)9-7-22)29(20)31(35(42)43)45-36(2,3)4)46-34(39-28)23-15-26-27(17-40(5)33(26)38-16-23)21-10-12-41(13-11-21)25-18-44-19-25/h6-9,14-17,21,25,31H,10-13,18-19H2,1-5H3,(H,42,43)
• InChIKey: ZSNYIMMCWCCNTG-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.25
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155173144) is 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(-c3cnc4c(c3)c(C3CCN(C5COC5)CC3)cn4C)sc2c(-c2ccc(Cl)cc2)c1C(OC(C)(C)C)C(=O)O.

What is the InChIKey of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is ZSNYIMMCWCCNTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39ClN4O4S/c1-20-14-28-32(30(22-6-8-24(37)9-7-22)29(20)31(35(42)43)45-36(2,3)4)46-34(39-28)23-15-26-27(17-40(5)33(26)38-16-23)21-10-12-41(13-11-21)25-18-44-19-25/h6-9,14-17,21,25,31H,10-13,18-19H2,1-5H3,(H,42,43).

What are the key properties of 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 659.25 g/mol, XLogP of 8.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(oxetan-3-yl)piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155173144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).