(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate

C114H124Cl3F6N17O13S3 — CID 158964471

About (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate

(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate (PubChem CID 158964471) has the molecular formula C114H124Cl3F6N17O13S3 and a molecular weight of 2256.90 g/mol. Its IUPAC name is (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate
• PubChem CID: 158964471
• Molecular Formula: C114H124Cl3F6N17O13S3
• Molecular Weight: 2256.90 g/mol
• Exact Mass: 2253.77
• IUPAC Name: (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate
• SMILES: CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(n3)c(C3CCN(C5CCC5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(n3)c(C3CCN(C5CN(C(=O)OC)C5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.COC(=O)N1CC(N2CCC(c3nn(C(F)F)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)nc34)CC2)C1
• InChI: InChI=1S/C39H43ClF2N6O5S.C38H42ClF2N5O3S.C37H39ClF2N6O5S/c1-7-52-36(49)33(53-39(3,4)5)29-21(2)18-27-34(30(29)22-8-10-24(40)11-9-22)54-35(44-27)26-12-13-28-32(43-26)31(45-48(28)37(41)42)23-14-16-46(17-15-23)25-19-47(20-25)38(50)51-6;1-6-48-36(47)33(49-38(3,4)5)29-21(2)20-27-34(30(29)22-10-12-24(39)13-11-22)50-35(43-27)26-14-15-28-32(42-26)31(44-46(28)37(40)41)23-16-18-45(19-17-23)25-8-7-9-25;1-19-16-25-32(28(20-6-8-22(38)9-7-20)27(19)31(34(47)48)51-37(2,3)4)52-33(42-25)24-10-11-26-30(41-24)29(43-46(26)35(39)40)21-12-14-44(15-13-21)23-17-45(18-23)36(49)50-5/h8-13,18,23,25,33,37H,7,14-17,19-20H2,1-6H3;10-15,20,23,25,33,37H,6-9,16-19H2,1-5H3;6-11,16,21,23,31,35H,12-15,17-18H2,1-5H3,(H,47,48)/t2*33-;31-/m000/s1
• InChIKey: JNAFLBZDJCDQLL-ZKYWURDZSA-N
• XLogP: 26.97
• TPSA: 317.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.90
LogP ≤ 5	26.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

The IUPAC name of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate (CID 158964471) is (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate.

What is the SMILES notation for (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

The canonical SMILES for (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate is CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(n3)c(C3CCN(C5CCC5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.CCOC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3ccc4c(n3)c(C3CCN(C5CN(C(=O)OC)C5)CC3)nn4C(F)F)sc2c1-c1ccc(Cl)cc1.COC(=O)N1CC(N2CCC(c3nn(C(F)F)c4ccc(-c5nc6cc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c7ccc(Cl)cc7)c6s5)nc34)CC2)C1.

What is the InChIKey of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

The InChIKey is JNAFLBZDJCDQLL-ZKYWURDZSA-N. The full InChI is InChI=1S/C39H43ClF2N6O5S.C38H42ClF2N5O3S.C37H39ClF2N6O5S/c1-7-52-36(49)33(53-39(3,4)5)29-21(2)18-27-34(30(29)22-8-10-24(40)11-9-22)54-35(44-27)26-12-13-28-32(43-26)31(45-48(28)37(41)42)23-14-16-46(17-15-23)25-19-47(20-25)38(50)51-6;1-6-48-36(47)33(49-38(3,4)5)29-21(2)20-27-34(30(29)22-10-12-24(39)13-11-22)50-35(43-27)26-14-15-28-32(42-26)31(44-46(28)37(40)41)23-16-18-45(19-17-23)25-8-7-9-25;1-19-16-25-32(28(20-6-8-22(38)9-7-20)27(19)31(34(47)48)51-37(2,3)4)52-33(42-25)24-10-11-26-30(41-24)29(43-46(26)35(39)40)21-12-14-44(15-13-21)23-17-45(18-23)36(49)50-5/h8-13,18,23,25,33,37H,7,14-17,19-20H2,1-6H3;10-15,20,23,25,33,37H,6-9,16-19H2,1-5H3;6-11,16,21,23,31,35H,12-15,17-18H2,1-5H3,(H,47,48)/t2*33-;31-/m000/s1.

What are the key properties of (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate?

(2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate has a molecular weight of 2256.90 g/mol, XLogP of 26.97, 26 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-(4-chlorophenyl)-2-[1-(difluoromethyl)-3-[1-(1-methoxycarbonylazetidin-3-yl)piperidin-4-yl]pyrazolo[4,3-b]pyridin-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)pyrazolo[4,3-b]pyridin-5-yl]-5-methyl-1,3-benzothiazol-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 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)pyrazolo[4,3-b]pyridin-3-yl]piperidin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 158964471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).