1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one

C27H29ClFN5O4 — CID 166165848

IUPAC1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3cc(F)cc(-c4cnc(OCCO)c(N5CCNCC5)c4)c3O)cc2Cl)C1=O
InChIInChI=1S/C27H29ClFN5O4/c1-32-8-9-34(27(32)37)23-3-2-17(12-22(23)28)20-14-19(29)15-21(25(20)36)18-13-24(33-6-4-30-5-7-33)26(31-16-18)38-11-10-35/h2-3,12-16,30,35-36H,4-11H2,1H3
InChIKeyYRCUVCQAHBEPIR-UHFFFAOYSA-N
MW542.01 g/mol
LogP3.57
Rot. Bonds7

About 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one (PubChem CID 166165848) has the molecular formula C27H29ClFN5O4 and a molecular weight of 542.01 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one.

Molecular Properties

Compound Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one
PubChem CID166165848
Molecular FormulaC27H29ClFN5O4
Molecular Weight542.01 g/mol
Exact Mass541.19
IUPAC Name1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3cc(F)cc(-c4cnc(OCCO)c(N5CCNCC5)c4)c3O)cc2Cl)C1=O
InChIInChI=1S/C27H29ClFN5O4/c1-32-8-9-34(27(32)37)23-3-2-17(12-22(23)28)20-14-19(29)15-21(25(20)36)18-13-24(33-6-4-30-5-7-33)26(31-16-18)38-11-10-35/h2-3,12-16,30,35-36H,4-11H2,1H3
InChIKeyYRCUVCQAHBEPIR-UHFFFAOYSA-N
XLogP3.57
TPSA101.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.01
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[4-(hydroxymethyl)-3-piperazin-1-ylphenyl]phenyl]phenyl]-3-methylimidazolidin-2-one
CID 166166610
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperidin-1-yl-4-pyridinyl)phenyl]phenyl]-3-methylimidazolidin-2-one
CID 171795908
1-[2-chloro-4-[2-hydroxy-3-(6-piperazin-1-ylpyridazin-4-yl)phenyl]phenyl]-3-methylimidazolidin-2-one
CID 166166003
5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-piperidin-4-ylpyridin-2-one
CID 166166388
tert-butyl 4-[5-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-(hydroxymethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 166165619
3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-1,3-oxazol-2-one
CID 166165771
(4S)-3-[2-chloro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]-4-methoxy-1,3-oxazolidin-2-one
CID 166166671
4-[3-[3-chloro-4-(3-methyl-2-oxoimidazol-1-yl)phenyl]-5-fluoro-2-hydroxyphenyl]-1-methyl-6-piperazin-1-ylpyridin-2-one
CID 166166690
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-[2-chloro-4-[3-[5-[(4S)-3,3-difluoro-4-methylpyrrolidin-1-yl]-6-methoxy-3-pyridinyl]-5-fluoro-2-hydroxyphenyl]phenyl]-3-methylimidazol-2-one
CID 166165759
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-methoxy-5-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]-3-pyridinyl]phenyl]phenyl]-3-methylimidazol-2-one
CID 166166952
tert-butyl 4-[4-[3-[3-chloro-4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-5-fluoro-2-methoxyphenyl]-2-pyridinyl]piperazine-1-carboxylate
CID 166165996

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
The IUPAC name of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one (CID 166165848) is 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one.
What is the SMILES notation for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
The canonical SMILES for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one is CN1CCN(c2ccc(-c3cc(F)cc(-c4cnc(OCCO)c(N5CCNCC5)c4)c3O)cc2Cl)C1=O.
What is the InChIKey of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
The InChIKey is YRCUVCQAHBEPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O4/c1-32-8-9-34(27(32)37)23-3-2-17(12-22(23)28)20-14-19(29)15-21(25(20)36)18-13-24(33-6-4-30-5-7-33)26(31-16-18)38-11-10-35/h2-3,12-16,30,35-36H,4-11H2,1H3.
What are the key properties of 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one?
1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one has a molecular weight of 542.01 g/mol, XLogP of 3.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[5-fluoro-2-hydroxy-3-[6-(2-hydroxyethoxy)-5-piperazin-1-yl-3-pyridinyl]phenyl]phenyl]-3-methylimidazolidin-2-one is sourced from PubChem (CID 166165848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).