1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

C27H26ClFN4O3 — CID 166166652

IUPAC1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCCC1(O)CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)C1
InChIInChI=1S/C27H26ClFN4O3/c1-3-27(36)7-9-32(16-27)24-13-18(6-8-30-24)21-15-19(29)14-20(25(21)34)17-4-5-23(22(28)12-17)33-11-10-31(2)26(33)35/h4-6,8,10-15,34,36H,3,7,9,16H2,1-2H3
InChIKeyODFJBNNNEFFLBV-UHFFFAOYSA-N
MW508.98 g/mol
LogP4.75
Rot. Bonds5

About 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one

1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (PubChem CID 166166652) has the molecular formula C27H26ClFN4O3 and a molecular weight of 508.98 g/mol. Its IUPAC name is 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
PubChem CID166166652
Molecular FormulaC27H26ClFN4O3
Molecular Weight508.98 g/mol
Exact Mass508.17
IUPAC Name1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
SMILESCCC1(O)CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)C1
InChIInChI=1S/C27H26ClFN4O3/c1-3-27(36)7-9-32(16-27)24-13-18(6-8-30-24)21-15-19(29)14-20(25(21)34)17-4-5-23(22(28)12-17)33-11-10-31(2)26(33)35/h4-6,8,10-15,34,36H,3,7,9,16H2,1-2H3
InChIKeyODFJBNNNEFFLBV-UHFFFAOYSA-N
XLogP4.75
TPSA83.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.98
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-chloro-4-[3-[2-(3-cyclopropyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 166167252
N-[1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]-3-methylpyrrolidin-3-yl]acetamide
CID 166166603
1-[4-[3-[2-(1-amino-3-azabicyclo[3.2.0]heptan-3-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166166073
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one;2,2,2-trifluoroacetic acid
CID 175832252
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[2-[(3S)-3-(hydroxymethyl)piperazin-1-yl]-4-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
CID 166165740
1-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-2-pyridinyl]piperazin-2-one
CID 166166034
1-[2-chloro-4-[3-[2-(1,4-diazacyclohept-5-yn-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 166166329
1-[4-[3-[2-[(3R)-3-(aminomethyl)piperazin-1-yl]-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166167333
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
1-[4-[3-[2-(9-amino-1-methyl-4-azatricyclo[4.3.0.02,9]nonan-4-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166167408
1-[4-[3-[2-(2-amino-4-methyl-8-azatetracyclo[4.4.0.01,4.02,10]decan-8-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 171796035
1-[4-[3-[3-[(3S)-3-amino-3-methylpyrrolidin-1-yl]phenyl]-5-fluoro-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166167156

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one (CID 166166652) is 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is CCC1(O)CCN(c2cc(-c3cc(F)cc(-c4ccc(-n5ccn(C)c5=O)c(Cl)c4)c3O)ccn2)C1.
What is the InChIKey of 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
The InChIKey is ODFJBNNNEFFLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O3/c1-3-27(36)7-9-32(16-27)24-13-18(6-8-30-24)21-15-19(29)14-20(25(21)34)17-4-5-23(22(28)12-17)33-11-10-31(2)26(33)35/h4-6,8,10-15,34,36H,3,7,9,16H2,1-2H3.
What are the key properties of 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one?
1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one has a molecular weight of 508.98 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[3-[2-(3-ethyl-3-hydroxypyrrolidin-1-yl)-4-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one is sourced from PubChem (CID 166166652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).