tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid

C46H38F3N15O6S2 — CID 158587161

About tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid

tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158587161) has the molecular formula C46H38F3N15O6S2 and a molecular weight of 1018.04 g/mol. Its IUPAC name is tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 158587161
• Molecular Formula: C46H38F3N15O6S2
• Molecular Weight: 1018.04 g/mol
• Exact Mass: 1017.25
• IUPAC Name: tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)c5cnc[nH]5)c4)ns3)ccc21.O=C(Nc1cccc(-c2nsc(Nc3ccc4c(c3)C=NC4)n2)c1)c1cnc[nH]1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22N8O3S.C20H15N7OS.C2HF3O2/c1-24(2,3)35-23(34)32-19-8-7-17(10-15(19)11-27-32)29-22-30-20(31-36-22)14-5-4-6-16(9-14)28-21(33)18-12-25-13-26-18;28-19(17-10-22-11-23-17)24-15-3-1-2-12(6-15)18-26-20(29-27-18)25-16-5-4-13-8-21-9-14(13)7-16;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,25,26)(H,28,33)(H,29,30,31);1-7,9-11H,8H2,(H,22,23)(H,24,28)(H,25,26,27);(H,6,7)
• InChIKey: IDRPZTDVGZGORJ-UHFFFAOYSA-N
• XLogP: 9.55
• TPSA: 284.96 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1018.04
LogP ≤ 5	9.55
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 158587161) is tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(-c4cccc(NC(=O)c5cnc[nH]5)c4)ns3)ccc21.O=C(Nc1cccc(-c2nsc(Nc3ccc4c(c3)C=NC4)n2)c1)c1cnc[nH]1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is IDRPZTDVGZGORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O3S.C20H15N7OS.C2HF3O2/c1-24(2,3)35-23(34)32-19-8-7-17(10-15(19)11-27-32)29-22-30-20(31-36-22)14-5-4-6-16(9-14)28-21(33)18-12-25-13-26-18;28-19(17-10-22-11-23-17)24-15-3-1-2-12(6-15)18-26-20(29-27-18)25-16-5-4-13-8-21-9-14(13)7-16;3-2(4,5)1(6)7/h4-13H,1-3H3,(H,25,26)(H,28,33)(H,29,30,31);1-7,9-11H,8H2,(H,22,23)(H,24,28)(H,25,26,27);(H,6,7).

What are the key properties of tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid?

tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 1018.04 g/mol, XLogP of 9.55, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[3-[3-(1H-imidazole-5-carbonylamino)phenyl]-1,2,4-thiadiazol-5-yl]amino]indazole-1-carboxylate;N-[3-[5-(1H-isoindol-5-ylamino)-1,2,4-thiadiazol-3-yl]phenyl]-1H-imidazole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158587161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).