2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C46H56F2N8O6 — CID 167566405

About 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 167566405) has the molecular formula C46H56F2N8O6 and a molecular weight of 855.00 g/mol. Its IUPAC name is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 167566405
• Molecular Formula: C46H56F2N8O6
• Molecular Weight: 855.00 g/mol
• Exact Mass: 854.43
• IUPAC Name: 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: CN(CCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)CC1=O)CCC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)CC1
• InChI: InChI=1S/C46H56F2N8O6/c1-53(22-24-61-23-4-6-31-5-3-7-39-42(31)54(2)46(60)56(39)38-17-16-35(57)26-40(38)58)21-19-30-11-14-34(15-12-30)55-27-36(41(52-55)43(47)48)50-44(59)37-28-62-45(51-37)32-18-20-49-33(25-32)13-10-29-8-9-29/h3,5,7,18,20,25,27-30,34,38,43H,4,6,8-17,19,21-24,26H2,1-2H3,(H,50,59)
• InChIKey: FIMYZGTWKYZNHU-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 159.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	855.00
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 167566405) is 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CCOCCCc1cccc2c1n(C)c(=O)n2C1CCC(=O)CC1=O)CCC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(CCC5CC5)c4)n3)c(C(F)F)n2)CC1.

What is the InChIKey of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is FIMYZGTWKYZNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56F2N8O6/c1-53(22-24-61-23-4-6-31-5-3-7-39-42(31)54(2)46(60)56(39)38-17-16-35(57)26-40(38)58)21-19-30-11-14-34(15-12-30)55-27-36(41(52-55)43(47)48)50-44(59)37-28-62-45(51-37)32-18-20-49-33(25-32)13-10-29-8-9-29/h3,5,7,18,20,25,27-30,34,38,43H,4,6,8-17,19,21-24,26H2,1-2H3,(H,50,59).

What are the key properties of 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 855.00 g/mol, XLogP of 7.68, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethyl-methylamino]ethyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 167566405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).