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

C39H45ClN6O4S — CID 134464075

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

(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134464075) has the molecular formula C39H45ClN6O4S and a molecular weight of 729.35 g/mol. Its IUPAC name is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134464075
• Molecular Formula: C39H45ClN6O4S
• Molecular Weight: 729.35 g/mol
• Exact Mass: 728.29
• IUPAC Name: (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(=O)N1CC(N2CCC(c3nn(C(C)C)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)nc34)CC2)C1
• InChI: InChI=1S/C39H45ClN6O4S/c1-21(2)46-30-13-12-28(41-34(30)33(43-46)25-14-16-44(17-15-25)27-19-45(20-27)23(4)47)37-42-29-18-22(3)31(35(38(48)49)50-39(5,6)7)32(36(29)51-37)24-8-10-26(40)11-9-24/h8-13,18,21,25,27,35H,14-17,19-20H2,1-7H3,(H,48,49)/t35-/m0/s1
• InChIKey: FDDWBOIIPDQUKR-DHUJRADRSA-N
• XLogP: 8.27
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.35
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134464075) is (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)N1CC(N2CCC(c3nn(C(C)C)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)nc34)CC2)C1.

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

The InChIKey is FDDWBOIIPDQUKR-DHUJRADRSA-N. The full InChI is InChI=1S/C39H45ClN6O4S/c1-21(2)46-30-13-12-28(41-34(30)33(43-46)25-14-16-44(17-15-25)27-19-45(20-27)23(4)47)37-42-29-18-22(3)31(35(38(48)49)50-39(5,6)7)32(36(29)51-37)24-8-10-26(40)11-9-24/h8-13,18,21,25,27,35H,14-17,19-20H2,1-7H3,(H,48,49)/t35-/m0/s1.

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

(2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 729.35 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-[1-(1-acetylazetidin-3-yl)piperidin-4-yl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134464075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).