1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

C55H53FN22O5 — CID 159462667

About 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 159462667) has the molecular formula C55H53FN22O5 and a molecular weight of 1121.18 g/mol. Its IUPAC name is 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
• PubChem CID: 159462667
• Molecular Formula: C55H53FN22O5
• Molecular Weight: 1121.18 g/mol
• Exact Mass: 1120.46
• IUPAC Name: 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
• SMILES: CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnc(OC)nc3)cc2[nH]1
• InChI: InChI=1S/C19H19N7O2.C18H16FN7O.C18H18N8O2/c1-3-20-19(27)25-18-23-14-9-13(12-5-6-16(28-2)21-11-12)10-15(17(14)24-18)26-8-4-7-22-26;1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26;1-3-19-17(27)25-16-23-13-7-11(12-9-20-18(28-2)21-10-12)8-14(15(13)24-16)26-6-4-5-22-26/h4-11H,3H2,1-2H3,(H3,20,23,24,25,27);3-10H,2H2,1H3,(H3,21,23,24,25,27);4-10H,3H2,1-2H3,(H3,19,23,24,25,27)
• InChIKey: LUUDCUXCDGNASF-UHFFFAOYSA-N
• XLogP: 8.41
• TPSA: 332.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1121.18
LogP ≤ 5	8.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?

The IUPAC name of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 159462667) is 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

What is the SMILES notation for 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?

The canonical SMILES for 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3ccc(OC)nc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-n3cccn3)cc(-c3cnc(OC)nc3)cc2[nH]1.

What is the InChIKey of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?

The InChIKey is LUUDCUXCDGNASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O2.C18H16FN7O.C18H18N8O2/c1-3-20-19(27)25-18-23-14-9-13(12-5-6-16(28-2)21-11-12)10-15(17(14)24-18)26-8-4-7-22-26;1-2-21-18(27)25-17-23-13-9-12(11-5-3-6-20-10-11)14(19)16(15(13)24-17)26-8-4-7-22-26;1-3-19-17(27)25-16-23-13-7-11(12-9-20-18(28-2)21-10-12)8-14(15(13)24-16)26-6-4-5-22-26/h4-11H,3H2,1-2H3,(H3,20,23,24,25,27);3-10H,2H2,1H3,(H3,21,23,24,25,27);4-10H,3H2,1-2H3,(H3,19,23,24,25,27).

What are the key properties of 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?

1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1121.18 g/mol, XLogP of 8.41, 14 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea;1-ethyl-3-[6-(6-methoxy-3-pyridinyl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(2-methoxypyrimidin-5-yl)-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 159462667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).