ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C46H49BrF3N13O5S — CID 146512859

About ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 146512859) has the molecular formula C46H49BrF3N13O5S and a molecular weight of 1032.95 g/mol. Its IUPAC name is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 146512859
• Molecular Formula: C46H49BrF3N13O5S
• Molecular Weight: 1032.95 g/mol
• Exact Mass: 1031.28
• IUPAC Name: ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CNCc2cn(CC(C)CC(C)Cn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br
• InChI: InChI=1S/C46H49BrF3N13O5S/c1-7-68-46(67)38-36(55-42(45-52-12-13-69-45)56-39(38)32-10-8-28(48)15-33(32)47)19-51-17-30-22-62(59-57-30)20-24(2)14-25(3)21-63-23-31(58-60-63)18-53-44(66)41(64)37-26(4)40(61(6)27(37)5)43(65)54-29-9-11-34(49)35(50)16-29/h8-13,15-16,22-25,39,51H,7,14,17-21H2,1-6H3,(H,53,66)(H,54,65)(H,55,56)
• InChIKey: CAMVVPLJHCTRME-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 217.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1032.95
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 146512859) is ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CNCc2cn(CC(C)CC(C)Cn3cc(CNC(=O)C(=O)c4c(C)c(C(=O)Nc5ccc(F)c(F)c5)n(C)c4C)nn3)nn2)NC(c2nccs2)=NC1c1ccc(F)cc1Br.

What is the InChIKey of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is CAMVVPLJHCTRME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H49BrF3N13O5S/c1-7-68-46(67)38-36(55-42(45-52-12-13-69-45)56-39(38)32-10-8-28(48)15-33(32)47)19-51-17-30-22-62(59-57-30)20-24(2)14-25(3)21-63-23-31(58-60-63)18-53-44(66)41(64)37-26(4)40(61(6)27(37)5)43(65)54-29-9-11-34(49)35(50)16-29/h8-13,15-16,22-25,39,51H,7,14,17-21H2,1-6H3,(H,53,66)(H,54,65)(H,55,56).

What are the key properties of ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?

ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 1032.95 g/mol, XLogP of 6.27, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(2-bromo-4-fluorophenyl)-6-[[[1-[5-[4-[[[2-[5-[(3,4-difluorophenyl)carbamoyl]-1,2,4-trimethylpyrrol-3-yl]-2-oxoacetyl]amino]methyl]triazol-1-yl]-2,4-dimethylpentyl]triazol-4-yl]methylamino]methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 146512859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).