tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C119H132Cl3F6N13O11S3 — CID 158749994

About tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 158749994) has the molecular formula C119H132Cl3F6N13O11S3 and a molecular weight of 2236.99 g/mol. Its IUPAC name is tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 158749994
• Molecular Formula: C119H132Cl3F6N13O11S3
• Molecular Weight: 2236.99 g/mol
• Exact Mass: 2233.83
• IUPAC Name: tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(=O)OC(C)(C)C)C5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C43H50ClF2N5O5S.C39H43ClF2N4O3S.C37H39ClF2N4O3S/c1-9-54-39(52)36(55-42(3,4)5)33-24(2)20-31-37(34(33)25-10-13-28(44)14-11-25)57-38(47-31)27-12-15-32-30(21-27)35(48-51(32)40(45)46)26-16-18-49(19-17-26)29-22-50(23-29)41(53)56-43(6,7)8;1-6-48-37(47)34(49-39(3,4)5)31-22(2)20-29-35(32(31)23-10-13-26(40)14-11-23)50-36(43-29)25-12-15-30-28(21-25)33(44-46(30)38(41)42)24-16-18-45(19-17-24)27-8-7-9-27;1-20-18-27-33(30(21-8-11-24(38)12-9-21)29(20)32(35(45)46)47-37(2,3)4)48-34(41-27)23-10-13-28-26(19-23)31(42-44(28)36(39)40)22-14-16-43(17-15-22)25-6-5-7-25/h10-15,20-21,26,29,36,40H,9,16-19,22-23H2,1-8H3;10-15,20-21,24,27,34,38H,6-9,16-19H2,1-5H3;8-13,18-19,22,25,32,36H,5-7,14-17H2,1-4H3,(H,45,46)/t36-;34-;32-/m000/s1
• InChIKey: INIWDZSBJXDRHS-SMSIVKFZSA-N
• XLogP: 31.05
• TPSA: 248.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 25
• Rotatable Bonds: 26
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2236.99
LogP ≤ 5	31.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 158749994) is tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

What is the SMILES notation for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The canonical SMILES for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(c3)c(C3CCN(C5CN(C(=O)OC(C)(C)C)C5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.Cc1cc2nc(-c3ccc4c(c3)c(C3CCN(C5CCC5)CC3)nn4C(F)F)sc2c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The InChIKey is INIWDZSBJXDRHS-SMSIVKFZSA-N. The full InChI is InChI=1S/C43H50ClF2N5O5S.C39H43ClF2N4O3S.C37H39ClF2N4O3S/c1-9-54-39(52)36(55-42(3,4)5)33-24(2)20-31-37(34(33)25-10-13-28(44)14-11-25)57-38(47-31)27-12-15-32-30(21-27)35(48-51(32)40(45)46)26-16-18-49(19-17-26)29-22-50(23-29)41(53)56-43(6,7)8;1-6-48-37(47)34(49-39(3,4)5)31-22(2)20-29-35(32(31)23-10-13-26(40)14-11-23)50-36(43-29)25-12-15-30-28(21-25)33(44-46(30)38(41)42)24-16-18-45(19-17-24)27-8-7-9-27;1-20-18-27-33(30(21-8-11-24(38)12-9-21)29(20)32(35(45)46)47-37(2,3)4)48-34(41-27)23-10-13-28-26(19-23)31(42-44(28)36(39)40)22-14-16-43(17-15-22)25-6-5-7-25/h10-15,20-21,26,29,36,40H,9,16-19,22-23H2,1-8H3;10-15,20-21,24,27,34,38H,6-9,16-19H2,1-5H3;8-13,18-19,22,25,32,36H,5-7,14-17H2,1-4H3,(H,45,46)/t36-;34-;32-/m000/s1.

What are the key properties of tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?

tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 2236.99 g/mol, XLogP of 31.05, 26 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[5-[7-(4-chlorophenyl)-6-[(1S)-2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-methyl-1,3-benzothiazol-2-yl]-1-(difluoromethyl)indazol-3-yl]piperidin-1-yl]azetidine-1-carboxylate;(2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;ethyl (2S)-2-[7-(4-chlorophenyl)-2-[3-(1-cyclobutylpiperidin-4-yl)-1-(difluoromethyl)indazol-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 158749994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).