3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C56H59BrCl3F6N13O3S — CID 157408257

About 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 157408257) has the molecular formula C56H59BrCl3F6N13O3S and a molecular weight of 1294.49 g/mol. Its IUPAC name is 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 157408257
• Molecular Formula: C56H59BrCl3F6N13O3S
• Molecular Weight: 1294.49 g/mol
• Exact Mass: 1291.27
• IUPAC Name: 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC(N1CCC(c2nn(C)c3cnc(Cl)nc23)CC1)C(F)(F)F.Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cn1nc(Br)c2nc(Cl)ncc21
• InChI: InChI=1S/C36H38ClF3N4O3S.C14H17ClF3N5.C6H4BrClN4/c1-19-17-26-32(29(21-7-10-24(37)11-8-21)28(19)31(34(45)46)47-35(3,4)5)48-33(41-26)23-9-12-27-25(18-23)30(42-43(27)6)22-13-15-44(16-14-22)20(2)36(38,39)40;1-8(14(16,17)18)23-5-3-9(4-6-23)11-12-10(22(2)21-11)7-19-13(15)20-12;1-12-3-2-9-6(8)10-4(3)5(7)11-12/h7-12,17-18,20,22,31H,13-16H2,1-6H3,(H,45,46);7-9H,3-6H2,1-2H3;2H,1H3/t20?,31-;;/m0../s1
• InChIKey: BNZBFDOOFSZFNI-QPTMGETESA-N
• XLogP: 14.48
• TPSA: 170.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.49
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 157408257) is 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(N1CCC(c2nn(C)c3cnc(Cl)nc23)CC1)C(F)(F)F.Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cn1nc(Br)c2nc(Cl)ncc21.

What is the InChIKey of 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BNZBFDOOFSZFNI-QPTMGETESA-N. The full InChI is InChI=1S/C36H38ClF3N4O3S.C14H17ClF3N5.C6H4BrClN4/c1-19-17-26-32(29(21-7-10-24(37)11-8-21)28(19)31(34(45)46)47-35(3,4)5)48-33(41-26)23-9-12-27-25(18-23)30(42-43(27)6)22-13-15-44(16-14-22)20(2)36(38,39)40;1-8(14(16,17)18)23-5-3-9(4-6-23)11-12-10(22(2)21-11)7-19-13(15)20-12;1-12-3-2-9-6(8)10-4(3)5(7)11-12/h7-12,17-18,20,22,31H,13-16H2,1-6H3,(H,45,46);7-9H,3-6H2,1-2H3;2H,1H3/t20?,31-;;/m0../s1.

What are the key properties of 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 1294.49 g/mol, XLogP of 14.48, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-chloro-1-methylpyrazolo[4,3-d]pyrimidine;5-chloro-1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]pyrazolo[4,3-d]pyrimidine;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[1-(1,1,1-trifluoropropan-2-yl)piperidin-4-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 157408257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).