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

C37H41ClN6O5S — CID 155173101

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

2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 155173101) has the molecular formula C37H41ClN6O5S and a molecular weight of 717.29 g/mol. Its IUPAC name is 2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 155173101
• Molecular Formula: C37H41ClN6O5S
• Molecular Weight: 717.29 g/mol
• Exact Mass: 716.25
• IUPAC Name: 2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COC(=O)N1CC(N2CCC(c3nn(C)c4ncc(-c5nc6cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1
• InChI: InChI=1S/C37H41ClN6O5S/c1-20-15-27-32(29(21-7-9-24(38)10-8-21)28(20)31(35(45)46)49-37(2,3)4)50-34(40-27)23-16-26-30(41-42(5)33(26)39-17-23)22-11-13-43(14-12-22)25-18-44(19-25)36(47)48-6/h7-10,15-17,22,25,31H,11-14,18-19H2,1-6H3,(H,45,46)
• InChIKey: RFBIAPDMSDVZFH-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.29
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 155173101) is 2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COC(=O)N1CC(N2CCC(c3nn(C)c4ncc(-c5nc6cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)cc34)CC2)C1.

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

The InChIKey is RFBIAPDMSDVZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41ClN6O5S/c1-20-15-27-32(29(21-7-9-24(38)10-8-21)28(20)31(35(45)46)49-37(2,3)4)50-34(40-27)23-16-26-30(41-42(5)33(26)39-17-23)22-11-13-43(14-12-22)25-18-44(19-25)36(47)48-6/h7-10,15-17,22,25,31H,11-14,18-19H2,1-6H3,(H,45,46).

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

2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 717.29 g/mol, XLogP of 7.44, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-methylpyrazolo[3,4-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 155173101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).