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

C37H41ClN6O5S — CID 134817041

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

(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134817041) has the molecular formula C37H41ClN6O5S and a molecular weight of 720.31 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134817041
• Molecular Formula: C37H41ClN6O5S
• Molecular Weight: 720.31 g/mol
• Exact Mass: 719.27
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: [2H]C([2H])([2H])n1nc(C2CCN(C3CN(C(=O)OC)C3)CC2)c2nc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21
• InChI: InChI=1S/C37H41ClN6O5S/c1-20-17-26-33(29(21-7-9-23(38)10-8-21)28(20)32(35(45)46)49-37(2,3)4)50-34(40-26)25-11-12-27-31(39-25)30(41-42(27)5)22-13-15-43(16-14-22)24-18-44(19-24)36(47)48-6/h7-12,17,22,24,32H,13-16,18-19H2,1-6H3,(H,45,46)/t32-/m0/s1/i5D3
• InChIKey: WMBXCGGHGPVPQK-BIUNUSSISA-N
• XLogP: 7.44
• TPSA: 122.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.31
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134817041) is (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-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 (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is [2H]C([2H])([2H])n1nc(C2CCN(C3CN(C(=O)OC)C3)CC2)c2nc(-c3nc4cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21.

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

The InChIKey is WMBXCGGHGPVPQK-BIUNUSSISA-N. The full InChI is InChI=1S/C37H41ClN6O5S/c1-20-17-26-33(29(21-7-9-23(38)10-8-21)28(20)32(35(45)46)49-37(2,3)4)50-34(40-26)25-11-12-27-31(39-25)30(41-42(27)5)22-13-15-43(16-14-22)24-18-44(19-24)36(47)48-6/h7-12,17,22,24,32H,13-16,18-19H2,1-6H3,(H,45,46)/t32-/m0/s1/i5D3.

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

(2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 720.31 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]-1-(trideuteriomethyl)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134817041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).