(2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C70H63Cl2F3N10O7S2 — CID 157133032

About (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

(2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 157133032) has the molecular formula C70H63Cl2F3N10O7S2 and a molecular weight of 1348.37 g/mol. Its IUPAC name is (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 157133032
• Molecular Formula: C70H63Cl2F3N10O7S2
• Molecular Weight: 1348.37 g/mol
• Exact Mass: 1346.37
• IUPAC Name: (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3nc(-c4ccc5c(cnn5C)c4)ccc3N)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C37H33ClF3N5O4S.C33H30ClN5O3S/c1-7-49-34(47)31(50-36(3,4)5)28-19(2)16-26-32(29(28)20-8-11-23(38)12-9-20)51-33(44-26)30-25(45-35(48)37(39,40)41)14-13-24(43-30)21-10-15-27-22(17-21)18-42-46(27)6;1-17-14-24-30(27(18-6-9-21(34)10-7-18)26(17)29(32(40)41)42-33(2,3)4)43-31(38-24)28-22(35)11-12-23(37-28)19-8-13-25-20(15-19)16-36-39(25)5/h8-18,31H,7H2,1-6H3,(H,45,48);6-16,29H,35H2,1-5H3,(H,40,41)/t31-;29-/m00/s1
• InChIKey: AJHHRTAFINLQAF-JTXOOHRJSA-N
• XLogP: 17.52
• TPSA: 224.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1348.37
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 157133032) is (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3nc(-c4ccc5c(cnn5C)c4)ccc3NC(=O)C(F)(F)F)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3nc(-c4ccc5c(cnn5C)c4)ccc3N)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is AJHHRTAFINLQAF-JTXOOHRJSA-N. The full InChI is InChI=1S/C37H33ClF3N5O4S.C33H30ClN5O3S/c1-7-49-34(47)31(50-36(3,4)5)28-19(2)16-26-32(29(28)20-8-11-23(38)12-9-20)51-33(44-26)30-25(45-35(48)37(39,40)41)14-13-24(43-30)21-10-15-27-22(17-21)18-42-46(27)6;1-17-14-24-30(27(18-6-9-21(34)10-7-18)26(17)29(32(40)41)42-33(2,3)4)43-31(38-24)28-22(35)11-12-23(37-28)19-8-13-25-20(15-19)16-36-39(25)5/h8-18,31H,7H2,1-6H3,(H,45,48);6-16,29H,35H2,1-5H3,(H,40,41)/t31-;29-/m00/s1.

What are the key properties of (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

(2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 1348.37 g/mol, XLogP of 17.52, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[2-[3-amino-6-(1-methylindazol-5-yl)-2-pyridinyl]-7-(4-chlorophenyl)-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-5-methyl-2-[6-(1-methylindazol-5-yl)-3-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 157133032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).