N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

C46H55ClF2N9O4+ — CID 166473866

About N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide

N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (PubChem CID 166473866) has the molecular formula C46H55ClF2N9O4+ and a molecular weight of 871.45 g/mol. Its IUPAC name is N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• PubChem CID: 166473866
• Molecular Formula: C46H55ClF2N9O4+
• Molecular Weight: 871.45 g/mol
• Exact Mass: 870.40
• IUPAC Name: N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: CCC(CC[NH+]1CCN(Cc2ccccc2)CC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CCOC)nc5C)c(F)c4F)n3C)cc2Cl)CC1
• InChI: InChI=1S/C46H54ClF2N9O4/c1-5-33(15-16-54-17-19-55(20-18-54)29-32-9-7-6-8-10-32)45(60)56-21-23-57(24-22-56)46(61)36-12-11-34(27-39(36)47)51-44(59)43-50-28-40(53(43)3)37-14-13-35(41(48)42(37)49)38-30-58(25-26-62-4)52-31(38)2/h6-14,27-28,30,33H,5,15-26,29H2,1-4H3,(H,51,59)/p+1
• InChIKey: UQVFQMWKFQNJIS-UHFFFAOYSA-O
• XLogP: 5.19
• TPSA: 122.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.45
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The IUPAC name of N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide (CID 166473866) is N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The canonical SMILES for N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is CCC(CC[NH+]1CCN(Cc2ccccc2)CC1)C(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ncc(-c4ccc(-c5cn(CCOC)nc5C)c(F)c4F)n3C)cc2Cl)CC1.

What is the InChIKey of N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

The InChIKey is UQVFQMWKFQNJIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H54ClF2N9O4/c1-5-33(15-16-54-17-19-55(20-18-54)29-32-9-7-6-8-10-32)45(60)56-21-23-57(24-22-56)46(61)36-12-11-34(27-39(36)47)51-44(59)43-50-28-40(53(43)3)37-14-13-35(41(48)42(37)49)38-30-58(25-26-62-4)52-31(38)2/h6-14,27-28,30,33H,5,15-26,29H2,1-4H3,(H,51,59)/p+1.

What are the key properties of N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide?

N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide has a molecular weight of 871.45 g/mol, XLogP of 5.19, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-(4-benzylpiperazin-1-ium-1-yl)-2-ethylbutanoyl]piperazine-1-carbonyl]-3-chlorophenyl]-5-[2,3-difluoro-4-[1-(2-methoxyethyl)-3-methylpyrazol-4-yl]phenyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 166473866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).