3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide

C82H61ClF8N20O14 — CID 157382111

About 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide

3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 157382111) has the molecular formula C82H61ClF8N20O14 and a molecular weight of 1737.95 g/mol. Its IUPAC name is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide
• PubChem CID: 157382111
• Molecular Formula: C82H61ClF8N20O14
• Molecular Weight: 1737.95 g/mol
• Exact Mass: 1736.42
• IUPAC Name: 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide
• SMILES: CC(C)(C)c1nc(-c2cccc(C(=O)NC3=Nc4cc5c(cc4C3)OC(F)(F)O5)c2)no1.CC(C)c1nc(-c2cccc(C(=O)NC3=Nc4cc5c(cc4C3)OC(F)(F)O5)c2)no1.Cc1cc(C)n(-c2cccc(C(=O)NC3=Nc4cc5c(cc4C3)OC(F)(F)O5)c2)n1.NC(=Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1
• InChI: InChI=1S/C22H18F2N4O4.C21H16F2N4O4.C21H16F2N4O3.C18H11ClF2N8O3/c1-21(2,3)20-27-18(28-32-20)11-5-4-6-12(7-11)19(29)26-17-9-13-8-15-16(10-14(13)25-17)31-22(23,24)30-15;1-10(2)20-26-18(27-31-20)11-4-3-5-12(6-11)19(28)25-17-8-13-7-15-16(9-14(13)24-17)30-21(22,23)29-15;1-11-6-12(2)27(26-11)15-5-3-4-13(7-15)20(28)25-19-9-14-8-17-18(10-16(14)24-19)30-21(22,23)29-17;19-8-3-1-7(2-4-8)15(30)27-17-26-14(28-29-17)13(22)25-16-23-9-5-11-12(6-10(9)24-16)32-18(20,21)31-11/h4-8,10H,9H2,1-3H3,(H,25,26,29);3-7,9-10H,8H2,1-2H3,(H,24,25,28);3-8,10H,9H2,1-2H3,(H,24,25,28);1-6H,(H3,22,23,24,25)(H2,26,27,28,29,30)
• InChIKey: BKZSVHSMNMTWGW-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 431.61 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1737.95
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

The IUPAC name of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 157382111) is 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide.

What is the SMILES notation for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

The canonical SMILES for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide is CC(C)(C)c1nc(-c2cccc(C(=O)NC3=Nc4cc5c(cc4C3)OC(F)(F)O5)c2)no1.CC(C)c1nc(-c2cccc(C(=O)NC3=Nc4cc5c(cc4C3)OC(F)(F)O5)c2)no1.Cc1cc(C)n(-c2cccc(C(=O)NC3=Nc4cc5c(cc4C3)OC(F)(F)O5)c2)n1.NC(=Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1.

What is the InChIKey of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

The InChIKey is BKZSVHSMNMTWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O4.C21H16F2N4O4.C21H16F2N4O3.C18H11ClF2N8O3/c1-21(2,3)20-27-18(28-32-20)11-5-4-6-12(7-11)19(29)26-17-9-13-8-15-16(10-14(13)25-17)31-22(23,24)30-15;1-10(2)20-26-18(27-31-20)11-4-3-5-12(6-11)19(28)25-17-8-13-7-15-16(9-14(13)24-17)30-21(22,23)29-15;1-11-6-12(2)27(26-11)15-5-3-4-13(7-15)20(28)25-19-9-14-8-17-18(10-16(14)24-19)30-21(22,23)29-17;19-8-3-1-7(2-4-8)15(30)27-17-26-14(28-29-17)13(22)25-16-23-9-5-11-12(6-10(9)24-16)32-18(20,21)31-11/h4-8,10H,9H2,1-3H3,(H,25,26,29);3-7,9-10H,8H2,1-2H3,(H,24,25,28);3-8,10H,9H2,1-2H3,(H,24,25,28);1-6H,(H3,22,23,24,25)(H2,26,27,28,29,30).

What are the key properties of 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 1737.95 g/mol, XLogP of 15.34, 11 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-tert-butyl-1,2,4-oxadiazol-3-yl)-N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)benzamide;4-chloro-N-[5-[N'-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)carbamimidoyl]-1H-1,2,4-triazol-3-yl]benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)benzamide;N-(2,2-difluoro-7H-[1,3]dioxolo[4,5-f]indol-6-yl)-3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 157382111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).