[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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium

C45H60ClF2N8O6+ — CID 170264069

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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium

[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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium (PubChem CID 170264069) has the molecular formula C45H60ClF2N8O6+ and a molecular weight of 882.47 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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium.

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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium
• PubChem CID: 170264069
• Molecular Formula: C45H60ClF2N8O6+
• Molecular Weight: 882.47 g/mol
• Exact Mass: 881.43
• 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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium
• SMILES: CCC[N+](CCC)(CCCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cnn(CCOC)c5C)c(F)c4F)n3C)cc2Cl)CC1)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C45H59ClF2N8O6/c1-9-22-56(23-10-2,29-39(58)62-45(4,5)6)24-11-12-38(57)53-17-19-54(20-18-53)44(60)33-14-13-31(26-36(33)46)51-43(59)42-49-28-37(52(42)7)34-16-15-32(40(47)41(34)48)35-27-50-55(30(35)3)21-25-61-8/h13-16,26-28H,9-12,17-25,29H2,1-8H3/p+1
• InChIKey: PAACMUXGGZGNKC-UHFFFAOYSA-O
• XLogP: 7.13
• TPSA: 140.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.47
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium?

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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium (CID 170264069) 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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium.

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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium?

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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium is CCC[N+](CCC)(CCCC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cnn(CCOC)c5C)c(F)c4F)n3C)cc2Cl)CC1)CC(=O)OC(C)(C)C.

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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium?

The InChIKey is PAACMUXGGZGNKC-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H59ClF2N8O6/c1-9-22-56(23-10-2,29-39(58)62-45(4,5)6)24-11-12-38(57)53-17-19-54(20-18-53)44(60)33-14-13-31(26-36(33)46)51-43(59)42-49-28-37(52(42)7)34-16-15-32(40(47)41(34)48)35-27-50-55(30(35)3)21-25-61-8/h13-16,26-28H,9-12,17-25,29H2,1-8H3/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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium?

[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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium has a molecular weight of 882.47 g/mol, XLogP of 7.13, 18 rotatable bonds, 1 hydrogen bond donors, and 10 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]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-dipropylazanium is sourced from PubChem (CID 170264069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).