4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one

C27H26ClFN4O4 — CID 166165754

IUPAC4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CC[C@@](C)(O)C5)n(C)c(=O)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H26ClFN4O4/c1-27(37)6-7-32(15-27)23-11-17(12-24(34)31(23)3)20-14-18(29)13-19(25(20)35)16-4-5-22(21(28)10-16)33-9-8-30(2)26(33)36/h4-5,8-14,35,37H,6-7,15H2,1-3H3/t27-/m1/s1
InChIKeyLVQGUFZDMRAACI-HHHXNRCGSA-N
MW524.98 g/mol
LogP3.67
Rot. Bonds4

About 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one

4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one (PubChem CID 166165754) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one
PubChem CID166165754
Molecular FormulaC27H26ClFN4O4
Molecular Weight524.98 g/mol
Exact Mass524.16
IUPAC Name4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one
SMILESCn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CC[C@@](C)(O)C5)n(C)c(=O)c4)c3O)cc2Cl)c1=O
InChIInChI=1S/C27H26ClFN4O4/c1-27(37)6-7-32(15-27)23-11-17(12-24(34)31(23)3)20-14-18(29)13-19(25(20)35)16-4-5-22(21(28)10-16)33-9-8-30(2)26(33)36/h4-5,8-14,35,37H,6-7,15H2,1-3H3/t27-/m1/s1
InChIKeyLVQGUFZDMRAACI-HHHXNRCGSA-N
XLogP3.67
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one?
The IUPAC name of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one (CID 166165754) is 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one is Cn1ccn(-c2ccc(-c3cc(F)cc(-c4cc(N5CC[C@@](C)(O)C5)n(C)c(=O)c4)c3O)cc2Cl)c1=O.
What is the InChIKey of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one?
The InChIKey is LVQGUFZDMRAACI-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c1-27(37)6-7-32(15-27)23-11-17(12-24(34)31(23)3)20-14-18(29)13-19(25(20)35)16-4-5-22(21(28)10-16)33-9-8-30(2)26(33)36/h4-5,8-14,35,37H,6-7,15H2,1-3H3/t27-/m1/s1.
What are the key properties of 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one?
4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one has a molecular weight of 524.98 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-6-[(3R)-3-hydroxy-3-methylpyrrolidin-1-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 166165754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).