7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid

C68H76Cl2F3N11O6S2 — CID 142316680

About 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid

7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid (PubChem CID 142316680) has the molecular formula C68H76Cl2F3N11O6S2 and a molecular weight of 1335.46 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid
• PubChem CID: 142316680
• Molecular Formula: C68H76Cl2F3N11O6S2
• Molecular Weight: 1335.46 g/mol
• Exact Mass: 1333.48
• IUPAC Name: 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid
• SMILES: Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(-c3ccc4c(n3)c(N3CCN(C)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@@H](C)OC(C)(C)C.O=CO
• InChI: InChI=1S/C35H37ClF3N5O3S.C32H37ClN6OS.CH2O2/c1-19-17-25-30(28(21-7-10-23(36)11-8-21)27(19)29(33(45)46)47-34(3,4)5)48-32(40-25)22-9-12-26-24(18-22)31(41-42(26)6)44-15-13-43(14-16-44)20(2)35(37,38)39;1-19-18-24-29(27(21-8-10-22(33)11-9-21)26(19)20(2)40-32(3,4)5)41-31(35-24)23-12-13-25-28(34-23)30(36-38(25)7)39-16-14-37(6)15-17-39;2-1-3/h7-12,17-18,20,29H,13-16H2,1-6H3,(H,45,46);8-13,18,20H,14-17H2,1-7H3;1H,(H,2,3)/t20?,29-;20-;/m01./s1
• InChIKey: NGGADDUNMXHWIF-WMFDWPPJSA-N
• XLogP: 15.69
• TPSA: 180.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1335.46
LogP ≤ 5	15.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid?

The IUPAC name of 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid (CID 142316680) is 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid.

What is the SMILES notation for 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid?

The canonical SMILES for 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid is Cc1cc2nc(-c3ccc4c(c3)c(N3CCN(C(C)C(F)(F)F)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.Cc1cc2nc(-c3ccc4c(n3)c(N3CCN(C)CC3)nn4C)sc2c(-c2ccc(Cl)cc2)c1[C@@H](C)OC(C)(C)C.O=CO.

What is the InChIKey of 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid?

The InChIKey is NGGADDUNMXHWIF-WMFDWPPJSA-N. The full InChI is InChI=1S/C35H37ClF3N5O3S.C32H37ClN6OS.CH2O2/c1-19-17-25-30(28(21-7-10-23(36)11-8-21)27(19)29(33(45)46)47-34(3,4)5)48-32(40-25)22-9-12-26-24(18-22)31(41-42(26)6)44-15-13-43(14-16-44)20(2)35(37,38)39;1-19-18-24-29(27(21-8-10-22(33)11-9-21)26(19)20(2)40-32(3,4)5)41-31(35-24)23-12-13-25-28(34-23)30(36-38(25)7)39-16-14-37(6)15-17-39;2-1-3/h7-12,17-18,20,29H,13-16H2,1-6H3,(H,45,46);8-13,18,20H,14-17H2,1-7H3;1H,(H,2,3)/t20?,29-;20-;/m01./s1.

What are the key properties of 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid?

7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid has a molecular weight of 1335.46 g/mol, XLogP of 15.69, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-6-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzothiazole;(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;formic acid is sourced from PubChem (CID 142316680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).