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

C67H72Cl2F3N11O6S2 — CID 142316672

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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 (PubChem CID 142316672) has the molecular formula C67H72Cl2F3N11O6S2 and a molecular weight of 1319.42 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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
• PubChem CID: 142316672
• Molecular Formula: C67H72Cl2F3N11O6S2
• Molecular Weight: 1319.42 g/mol
• Exact Mass: 1317.44
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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
• 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](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C35H37ClF3N5O3S.C32H35ClN6O3S/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;1-18-17-22-28(25(19-7-9-20(33)10-8-19)24(18)27(31(40)41)42-32(2,3)4)43-30(35-22)21-11-12-23-26(34-21)29(36-38(23)6)39-15-13-37(5)14-16-39/h7-12,17-18,20,29H,13-16H2,1-6H3,(H,45,46);7-12,17,27H,13-16H2,1-6H3,(H,40,41)/t20?,29-;27-/m00/s1
• InChIKey: QEVCVBAGLYQUOZ-XFFPNOGHSA-N
• XLogP: 15.06
• TPSA: 180.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1319.42
LogP ≤ 5	15.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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 (CID 142316672) is (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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.

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

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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 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](OC(C)(C)C)C(=O)O.

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

The InChIKey is QEVCVBAGLYQUOZ-XFFPNOGHSA-N. The full InChI is InChI=1S/C35H37ClF3N5O3S.C32H35ClN6O3S/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;1-18-17-22-28(25(19-7-9-20(33)10-8-19)24(18)27(31(40)41)42-32(2,3)4)43-30(35-22)21-11-12-23-26(34-21)29(36-38(23)6)39-15-13-37(5)14-16-39/h7-12,17-18,20,29H,13-16H2,1-6H3,(H,45,46);7-12,17,27H,13-16H2,1-6H3,(H,40,41)/t20?,29-;27-/m00/s1.

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

(2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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 has a molecular weight of 1319.42 g/mol, XLogP of 15.06, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[1-methyl-3-(4-methylpiperazin-1-yl)pyrazolo[4,3-b]pyridin-5-yl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;(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 is sourced from PubChem (CID 142316672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).