4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one

C59H46Cl2F3N9O5 — CID 135181660

About 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one

4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one (PubChem CID 135181660) has the molecular formula C59H46Cl2F3N9O5 and a molecular weight of 1088.97 g/mol. Its IUPAC name is 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one.

Molecular Properties

• Compound Name: 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one
• PubChem CID: 135181660
• Molecular Formula: C59H46Cl2F3N9O5
• Molecular Weight: 1088.97 g/mol
• Exact Mass: 1087.30
• IUPAC Name: 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one
• SMILES: CN1CCN(C(=O)c2cc(CN3C(=O)C(c4ccccc4)(c4cccc(NC5=NC(c6ccc(F)cc6)(c6ccc(F)cc6)C(=O)N5Cc5ccc(Cl)c(C(=O)N6Cc7ccc(F)cc7C6)c5)c4)N=C3N)ccc2Cl)CC1=O
• InChI: InChI=1S/C59H46Cl2F3N9O5/c1-69-24-25-70(34-51(69)74)52(75)47-26-35(10-22-49(47)60)30-72-54(77)59(67-56(72)65,39-6-3-2-4-7-39)42-8-5-9-46(29-42)66-57-68-58(40-13-18-43(62)19-14-40,41-15-20-44(63)21-16-41)55(78)73(57)31-36-11-23-50(61)48(27-36)53(76)71-32-37-12-17-45(64)28-38(37)33-71/h2-23,26-29H,24-25,30-34H2,1H3,(H2,65,67)(H,66,68)
• InChIKey: SZGUGNLFHQYZKW-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 164.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.97
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one?

The IUPAC name of 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one (CID 135181660) is 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one.

What is the SMILES notation for 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one?

The canonical SMILES for 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one is CN1CCN(C(=O)c2cc(CN3C(=O)C(c4ccccc4)(c4cccc(NC5=NC(c6ccc(F)cc6)(c6ccc(F)cc6)C(=O)N5Cc5ccc(Cl)c(C(=O)N6Cc7ccc(F)cc7C6)c5)c4)N=C3N)ccc2Cl)CC1=O.

What is the InChIKey of 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one?

The InChIKey is SZGUGNLFHQYZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46Cl2F3N9O5/c1-69-24-25-70(34-51(69)74)52(75)47-26-35(10-22-49(47)60)30-72-54(77)59(67-56(72)65,39-6-3-2-4-7-39)42-8-5-9-46(29-42)66-57-68-58(40-13-18-43(62)19-14-40,41-15-20-44(63)21-16-41)55(78)73(57)31-36-11-23-50(61)48(27-36)53(76)71-32-37-12-17-45(64)28-38(37)33-71/h2-23,26-29H,24-25,30-34H2,1H3,(H2,65,67)(H,66,68).

What are the key properties of 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one?

4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one has a molecular weight of 1088.97 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[2-amino-4-[3-[[1-[[4-chloro-3-(5-fluoro-1,3-dihydroisoindole-2-carbonyl)phenyl]methyl]-4,4-bis(4-fluorophenyl)-5-oxoimidazol-2-yl]amino]phenyl]-5-oxo-4-phenylimidazol-1-yl]methyl]-2-chlorobenzoyl]-1-methylpiperazin-2-one is sourced from PubChem (CID 135181660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).