tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

C53H59Cl2N13O11S2 — CID 158830722

About tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate

tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (PubChem CID 158830722) has the molecular formula C53H59Cl2N13O11S2 and a molecular weight of 1189.17 g/mol. Its IUPAC name is tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• PubChem CID: 158830722
• Molecular Formula: C53H59Cl2N13O11S2
• Molecular Weight: 1189.17 g/mol
• Exact Mass: 1187.33
• IUPAC Name: tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate
• SMILES: CC(=O)Cc1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cn(C)c1=O.Cn1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cc(N)c1=O
• InChI: InChI=1S/C28H31ClN6O6S.C25H28ClN7O5S/c1-15(36)11-16-12-17(14-33(8)23(16)37)22-31-32-24(42-22)34(25(38)40-27(2,3)4)20-10-9-19-18(21(20)29)13-30-35(19)26(39)41-28(5,6)7;1-24(2,3)37-22(35)32(21-30-29-19(39-21)13-10-15(27)20(34)31(7)12-13)17-9-8-16-14(18(17)26)11-28-33(16)23(36)38-25(4,5)6/h9-10,12-14H,11H2,1-8H3;8-12H,27H2,1-7H3
• InChIKey: IWZWITOMVLZEPW-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 285.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.17
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The IUPAC name of tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate (CID 158830722) is tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The canonical SMILES for tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is CC(=O)Cc1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cn(C)c1=O.Cn1cc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)cc(N)c1=O.

What is the InChIKey of tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

The InChIKey is IWZWITOMVLZEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O6S.C25H28ClN7O5S/c1-15(36)11-16-12-17(14-33(8)23(16)37)22-31-32-24(42-22)34(25(38)40-27(2,3)4)20-10-9-19-18(21(20)29)13-30-35(19)26(39)41-28(5,6)7;1-24(2,3)37-22(35)32(21-30-29-19(39-21)13-10-15(27)20(34)31(7)12-13)17-9-8-16-14(18(17)26)11-28-33(16)23(36)38-25(4,5)6/h9-10,12-14H,11H2,1-8H3;8-12H,27H2,1-7H3.

What are the key properties of tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate?

tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate has a molecular weight of 1189.17 g/mol, XLogP of 11.24, 8 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[5-(5-amino-1-methyl-6-oxo-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-chloroindazole-1-carboxylate;tert-butyl 4-chloro-5-[[5-[1-methyl-6-oxo-5-(2-oxopropyl)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate is sourced from PubChem (CID 158830722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).