[4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium

C53H74ClF2N10O10+ — CID 170158714

About [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium

[4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium (PubChem CID 170158714) has the molecular formula C53H74ClF2N10O10+ and a molecular weight of 1084.68 g/mol. Its IUPAC name is [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium.

Molecular Properties

• Compound Name: [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
• PubChem CID: 170158714
• Molecular Formula: C53H74ClF2N10O10+
• Molecular Weight: 1084.68 g/mol
• Exact Mass: 1083.52
• IUPAC Name: [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium
• SMILES: COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)CCC[N+](CCNC(=O)OC(C)(C)C)(CCNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC5)c(Cl)c4)n3C)c(F)c2F)c1C
• InChI: InChI=1S/C53H73ClF2N10O10/c1-34-39(31-60-65(34)25-29-73-12)36-17-18-38(45(56)44(36)55)41-32-59-46(62(41)11)47(69)61-35-15-16-37(40(54)30-35)48(70)64-23-21-63(22-24-64)42(67)14-13-26-66(33-43(68)74-51(2,3)4,27-19-57-49(71)75-52(5,6)7)28-20-58-50(72)76-53(8,9)10/h15-18,30-32H,13-14,19-29,33H2,1-12H3,(H2-,57,58,61,69,70,71,72)/p+1
• InChIKey: WAIYRKZORZGMCH-UHFFFAOYSA-O
• XLogP: 7.36
• TPSA: 217.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.68
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?

The IUPAC name of [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium (CID 170158714) is [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium.

What is the SMILES notation for [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?

The canonical SMILES for [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium is COCCn1ncc(-c2ccc(-c3cnc(C(=O)Nc4ccc(C(=O)N5CCN(C(=O)CCC[N+](CCNC(=O)OC(C)(C)C)(CCNC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC5)c(Cl)c4)n3C)c(F)c2F)c1C.

What is the InChIKey of [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?

The InChIKey is WAIYRKZORZGMCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H73ClF2N10O10/c1-34-39(31-60-65(34)25-29-73-12)36-17-18-38(45(56)44(36)55)41-32-59-46(62(41)11)47(69)61-35-15-16-37(40(54)30-35)48(70)64-23-21-63(22-24-64)42(67)14-13-26-66(33-43(68)74-51(2,3)4,27-19-57-49(71)75-52(5,6)7)28-20-58-50(72)76-53(8,9)10/h15-18,30-32H,13-14,19-29,33H2,1-12H3,(H2-,57,58,61,69,70,71,72)/p+1.

What are the key properties of [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium?

[4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium has a molecular weight of 1084.68 g/mol, XLogP of 7.36, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-chloro-4-[[5-[2,3-difluoro-4-[1-(2-methoxyethyl)-5-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazin-1-yl]-4-oxobutyl]-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azanium is sourced from PubChem (CID 170158714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).