tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

C54H53Cl2F3N14O8S2 — CID 160770524

About tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid

tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 160770524) has the molecular formula C54H53Cl2F3N14O8S2 and a molecular weight of 1218.14 g/mol. Its IUPAC name is tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 160770524
• Molecular Formula: C54H53Cl2F3N14O8S2
• Molecular Weight: 1218.14 g/mol
• Exact Mass: 1216.29
• IUPAC Name: tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid
• SMILES: COCCn1ccnc1-c1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)c1.COCCn1ccnc1-c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C31H34ClN7O5S.C21H18ClN7OS.C2HF3O2/c1-30(2,3)43-28(40)38(23-12-11-22-21(24(23)32)18-34-39(22)29(41)44-31(4,5)6)27-36-35-26(45-27)20-10-8-9-19(17-20)25-33-13-14-37(25)15-16-42-7;1-30-10-9-29-8-7-23-19(29)13-3-2-4-14(11-13)20-27-28-21(31-20)25-17-6-5-16-15(18(17)22)12-24-26-16;3-2(4,5)1(6)7/h8-14,17-18H,15-16H2,1-7H3;2-8,11-12H,9-10H2,1H3,(H,24,26)(H,25,28);(H,6,7)
• InChIKey: ODEJLWZEFFSSLZ-UHFFFAOYSA-N
• XLogP: 13.20
• TPSA: 257.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1218.14
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid (CID 160770524) is tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is COCCn1ccnc1-c1cccc(-c2nnc(N(C(=O)OC(C)(C)C)c3ccc4c(cnn4C(=O)OC(C)(C)C)c3Cl)s2)c1.COCCn1ccnc1-c1cccc(-c2nnc(Nc3ccc4[nH]ncc4c3Cl)s2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ODEJLWZEFFSSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN7O5S.C21H18ClN7OS.C2HF3O2/c1-30(2,3)43-28(40)38(23-12-11-22-21(24(23)32)18-34-39(22)29(41)44-31(4,5)6)27-36-35-26(45-27)20-10-8-9-19(17-20)25-33-13-14-37(25)15-16-42-7;1-30-10-9-29-8-7-23-19(29)13-3-2-4-14(11-13)20-27-28-21(31-20)25-17-6-5-16-15(18(17)22)12-24-26-16;3-2(4,5)1(6)7/h8-14,17-18H,15-16H2,1-7H3;2-8,11-12H,9-10H2,1H3,(H,24,26)(H,25,28);(H,6,7).

What are the key properties of tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid?

tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 1218.14 g/mol, XLogP of 13.20, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-5-[[5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]indazole-1-carboxylate;N-(4-chloro-1H-indazol-5-yl)-5-[3-[1-(2-methoxyethyl)imidazol-2-yl]phenyl]-1,3,4-thiadiazol-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160770524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).