1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea

C62H57F4N19O8 — CID 162130756

About 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea

1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 162130756) has the molecular formula C62H57F4N19O8 and a molecular weight of 1272.25 g/mol. Its IUPAC name is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
• PubChem CID: 162130756
• Molecular Formula: C62H57F4N19O8
• Molecular Weight: 1272.25 g/mol
• Exact Mass: 1271.46
• IUPAC Name: 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OCC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1
• InChI: InChI=1S/C21H16F4N6O3.C21H20N6O3.C20H21N7O2/c1-2-26-19(32)30-18-28-13-8-12(9-14(17(13)29-18)31-7-3-6-27-31)11-4-5-15-16(10-11)34-21(24,25)20(22,23)33-15;1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17;1-3-21-20(28)26-19-24-15-10-14(13-6-7-17(22-12-13)29-4-2)11-16(18(15)25-19)27-9-5-8-23-27/h3-10H,2H2,1H3,(H3,26,28,29,30,32);3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28);5-12H,3-4H2,1-2H3,(H3,21,24,25,26,28)
• InChIKey: ZIQADMPFVKFMLD-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 321.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1272.25
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea (CID 162130756) is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OCC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc4c(c3)OCCO4)cc2[nH]1.

What is the InChIKey of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?

The InChIKey is ZIQADMPFVKFMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O3.C21H20N6O3.C20H21N7O2/c1-2-26-19(32)30-18-28-13-8-12(9-14(17(13)29-18)31-7-3-6-27-31)11-4-5-15-16(10-11)34-21(24,25)20(22,23)33-15;1-2-22-21(28)26-20-24-15-10-14(11-16(19(15)25-20)27-7-3-6-23-27)13-4-5-17-18(12-13)30-9-8-29-17;1-3-21-20(28)26-19-24-15-10-14(13-6-7-17(22-12-13)29-4-2)11-16(18(15)25-19)27-9-5-8-23-27/h3-10H,2H2,1H3,(H3,26,28,29,30,32);3-7,10-12H,2,8-9H2,1H3,(H3,22,24,25,26,28);5-12H,3-4H2,1-2H3,(H3,21,24,25,26,28).

What are the key properties of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?

1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 1272.25 g/mol, XLogP of 11.19, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[6-(6-ethoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 162130756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).