1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

C27H26ClFN4O2 — CID 166167156

IUPAC1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CC[C@](C)(N)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H26ClFN4O2/c1-27(30)8-9-32(16-27)20-5-3-4-17(12-20)21-14-19(29)15-22(25(21)34)18-6-7-24(23(28)13-18)33-11-10-31(2)26(33)35/h3-7,10-15,34H,8-9,16,30H2,1-2H3/t27-/m0/s1
InChIKeyOQMAESWBWXEUGR-MHZLTWQESA-N
MW492.98 g/mol
LogP4.94
Rot. Bonds4

About 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one

1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (PubChem CID 166167156) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
PubChem CID166167156
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC Name1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CC[C@](C)(N)C5)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H26ClFN4O2/c1-27(30)8-9-32(16-27)20-5-3-4-17(12-20)21-14-19(29)15-22(25(21)34)18-6-7-24(23(28)13-18)33-11-10-31(2)26(33)35/h3-7,10-15,34H,8-9,16,30H2,1-2H3/t27-/m0/s1
InChIKeyOQMAESWBWXEUGR-MHZLTWQESA-N
XLogP4.94
TPSA76.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.98
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one (CID 166167156) is 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cccc(N5CC[C@](C)(N)C5)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
The InChIKey is OQMAESWBWXEUGR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-27(30)8-9-32(16-27)20-5-3-4-17(12-20)21-14-19(29)15-22(25(21)34)18-6-7-24(23(28)13-18)33-11-10-31(2)26(33)35/h3-7,10-15,34H,8-9,16,30H2,1-2H3/t27-/m0/s1.
What are the key properties of 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one?
1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one has a molecular weight of 492.98 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166167156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).