(2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[4,3-b]pyridin-5-yl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C67H70Cl2F3N11O6S2 — CID 134399406

About (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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 134399406) has the molecular formula C67H70Cl2F3N11O6S2 and a molecular weight of 1317.40 g/mol. Its IUPAC name is (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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: 134399406
• Molecular Formula: C67H70Cl2F3N11O6S2
• Molecular Weight: 1317.40 g/mol
• Exact Mass: 1315.43
• IUPAC Name: (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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: Cc1cc2nc(-c3cc(CN4CCN(c5nn(C)c6ccc(-c7nc8cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c9ccc(Cl)cc9)c8s7)nc56)CC4)c4c(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
• InChI: InChI=1S/C67H70Cl2F3N11O6S2/c1-35-30-46-57(51(38-12-16-42(68)17-13-38)49(35)55(63(84)85)88-65(4,5)6)90-61(74-46)40-32-41(54-44(33-40)59(76-79(54)11)82-28-26-81(27-29-82)37(3)67(70,71)72)34-80-22-24-83(25-23-80)60-53-48(78(10)77-60)21-20-45(73-53)62-75-47-31-36(2)50(56(64(86)87)89-66(7,8)9)52(58(47)91-62)39-14-18-43(69)19-15-39/h12-21,30-33,37,55-56H,22-29,34H2,1-11H3,(H,84,85)(H,86,87)/t37?,55-,56-/m0/s1
• InChIKey: HQVHTQHGVQQSOW-JPPMYAGRSA-N
• XLogP: 14.94
• TPSA: 180.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.40
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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 134399406) is (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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 Cc1cc2nc(-c3cc(CN4CCN(c5nn(C)c6ccc(-c7nc8cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c9ccc(Cl)cc9)c8s7)nc56)CC4)c4c(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.

What is the InChIKey of (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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 HQVHTQHGVQQSOW-JPPMYAGRSA-N. The full InChI is InChI=1S/C67H70Cl2F3N11O6S2/c1-35-30-46-57(51(38-12-16-42(68)17-13-38)49(35)55(63(84)85)88-65(4,5)6)90-61(74-46)40-32-41(54-44(33-40)59(76-79(54)11)82-28-26-81(27-29-82)37(3)67(70,71)72)34-80-22-24-83(25-23-80)60-53-48(78(10)77-60)21-20-45(73-53)62-75-47-31-36(2)50(56(64(86)87)89-66(7,8)9)52(58(47)91-62)39-14-18-43(69)19-15-39/h12-21,30-33,37,55-56H,22-29,34H2,1-11H3,(H,84,85)(H,86,87)/t37?,55-,56-/m0/s1.

What are the key properties of (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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 1317.40 g/mol, XLogP of 14.94, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-[4-[[5-[6-[(S)-carboxy-[(2-methylpropan-2-yl)oxy]methyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-2-yl]-1-methyl-3-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]indazol-7-yl]methyl]piperazin-1-yl]-1-methylpyrazolo[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 134399406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).