3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one

C30H27Cl2FN6O4S — CID 18337959

About 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one

3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one (PubChem CID 18337959) has the molecular formula C30H27Cl2FN6O4S and a molecular weight of 657.56 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one.

Molecular Properties

• Compound Name: 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• PubChem CID: 18337959
• Molecular Formula: C30H27Cl2FN6O4S
• Molecular Weight: 657.56 g/mol
• Exact Mass: 656.12
• IUPAC Name: 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one
• SMILES: CC(=O)N1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(-c4cncc(F)c4)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1
• InChI: InChI=1S/C30H27Cl2FN6O4S/c1-19(40)36-7-9-37(10-8-36)44(42,43)27-18-35-29-38(26-13-23(31)12-24(32)14-26)28(41)30(2,39(27)29)15-20-3-5-21(6-4-20)22-11-25(33)17-34-16-22/h3-6,11-14,16-18H,7-10,15H2,1-2H3
• InChIKey: WFJGJHBPGGWRDC-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 108.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	657.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The IUPAC name of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one (CID 18337959) is 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one.

What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The canonical SMILES for 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one is CC(=O)N1CCN(S(=O)(=O)c2cnc3n2C(C)(Cc2ccc(-c4cncc(F)c4)cc2)C(=O)N3c2cc(Cl)cc(Cl)c2)CC1.

What is the InChIKey of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

The InChIKey is WFJGJHBPGGWRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27Cl2FN6O4S/c1-19(40)36-7-9-37(10-8-36)44(42,43)27-18-35-29-38(26-13-23(31)12-24(32)14-26)28(41)30(2,39(27)29)15-20-3-5-21(6-4-20)22-11-25(33)17-34-16-22/h3-6,11-14,16-18H,7-10,15H2,1-2H3.

What are the key properties of 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one?

3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one has a molecular weight of 657.56 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetylpiperazin-1-yl)sulfonyl-7-(3,5-dichlorophenyl)-5-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-5-methylimidazo[1,2-a]imidazol-6-one is sourced from PubChem (CID 18337959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).