2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline

C58H42F6N16O4 — CID 157091313

About 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline

2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline (PubChem CID 157091313) has the molecular formula C58H42F6N16O4 and a molecular weight of 1141.07 g/mol. Its IUPAC name is 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline.

Molecular Properties

• Compound Name: 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline
• PubChem CID: 157091313
• Molecular Formula: C58H42F6N16O4
• Molecular Weight: 1141.07 g/mol
• Exact Mass: 1140.35
• IUPAC Name: 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline
• SMILES: COc1ccc(C(F)(F)F)cc1N=C=O.COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1.Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1
• InChI: InChI=1S/C29H21F3N8O2.C20H15N7.C9H6F3NO2/c1-42-24-6-5-20(29(30,31)32)16-22(24)38-28(41)36-21-4-2-3-19(15-21)23-17-39-13-11-35-26(39)27(37-23)40-14-12-34-25(40)18-7-9-33-10-8-18;21-16-3-1-2-15(12-16)17-13-26-10-8-24-19(26)20(25-17)27-11-9-23-18(27)14-4-6-22-7-5-14;1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-17H,1H3,(H2,36,38,41);1-13H,21H2;2-4H,1H3
• InChIKey: AERSOOSSHBMRBZ-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 236.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.07
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?

The IUPAC name of 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline (CID 157091313) is 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline.

What is the SMILES notation for 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?

The canonical SMILES for 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline is COc1ccc(C(F)(F)F)cc1N=C=O.COc1ccc(C(F)(F)F)cc1NC(=O)Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1.Nc1cccc(-c2cn3ccnc3c(-n3ccnc3-c3ccncc3)n2)c1.

What is the InChIKey of 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?

The InChIKey is AERSOOSSHBMRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F3N8O2.C20H15N7.C9H6F3NO2/c1-42-24-6-5-20(29(30,31)32)16-22(24)38-28(41)36-21-4-2-3-19(15-21)23-17-39-13-11-35-26(39)27(37-23)40-14-12-34-25(40)18-7-9-33-10-8-18;21-16-3-1-2-15(12-16)17-13-26-10-8-24-19(26)20(25-17)27-11-9-23-18(27)14-4-6-22-7-5-14;1-15-8-3-2-6(9(10,11)12)4-7(8)13-5-14/h2-17H,1H3,(H2,36,38,41);1-13H,21H2;2-4H,1H3.

What are the key properties of 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline?

2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline has a molecular weight of 1141.07 g/mol, XLogP of 12.22, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-isocyanato-1-methoxy-4-(trifluoromethyl)benzene;1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-[3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]phenyl]urea;3-[8-(2-pyridin-4-ylimidazol-1-yl)imidazo[1,2-a]pyrazin-6-yl]aniline is sourced from PubChem (CID 157091313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).