1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one

C27H29FN4O2 — CID 167333323

IUPAC1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one
SMILESCC1CN(c2cncc(-c3cccc(-c4ccc(N5CCCC5=O)c(F)c4)c3O)c2)CC(C)N1
InChIInChI=1S/C27H29FN4O2/c1-17-15-31(16-18(2)30-17)21-11-20(13-29-14-21)23-6-3-5-22(27(23)34)19-8-9-25(24(28)12-19)32-10-4-7-26(32)33/h3,5-6,8-9,11-14,17-18,30,34H,4,7,10,15-16H2,1-2H3
InChIKeyQJIVLYUYDRKLQQ-UHFFFAOYSA-N
MW460.55 g/mol
LogP4.57
Rot. Bonds4

About 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one

1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one (PubChem CID 167333323) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one
PubChem CID167333323
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Name1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one
SMILESCC1CN(c2cncc(-c3cccc(-c4ccc(N5CCCC5=O)c(F)c4)c3O)c2)CC(C)N1
InChIInChI=1S/C27H29FN4O2/c1-17-15-31(16-18(2)30-17)21-11-20(13-29-14-21)23-6-3-5-22(27(23)34)19-8-9-25(24(28)12-19)32-10-4-7-26(32)33/h3,5-6,8-9,11-14,17-18,30,34H,4,7,10,15-16H2,1-2H3
InChIKeyQJIVLYUYDRKLQQ-UHFFFAOYSA-N
XLogP4.57
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-chloro-4-[2-hydroxy-3-[5-[(3R)-3-methylpiperazin-1-yl]-3-pyridinyl]phenyl]phenyl]pyrrolidin-2-one
CID 167218868
1-[2-chloro-4-[3-[2-(3,5-dimethylpiperazin-1-yl)-4-pyridinyl]-2-hydroxyphenyl]phenyl]pyrrolidin-2-one
CID 166166027
1-[4-[5-chloro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]-2-fluorophenyl]pyrrolidin-2-one
CID 166167345
1-[2,6-difluoro-4-(2-hydroxy-3-pyridin-4-ylphenyl)phenyl]pyrrolidin-2-one
CID 166167104
1-[2-fluoro-4-[5-fluoro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]piperidin-2-one
CID 166166725
1-[2-chloro-4-[2-hydroxy-3-[2-(6-methyl-3,5-dihydro-2H-pyrazin-4-yl)-4-pyridinyl]phenyl]phenyl]pyrrolidin-2-one
CID 171796131
3-[2-chloro-3-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]phenyl]piperidine-2,6-dione
CID 171846438
1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 58845272
1-[4-[3-[5-(4-aminopiperidin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-chlorophenyl]-3-methylimidazolidin-2-ol
CID 167218662
1-[2-chloro-4-[5-chloro-2-hydroxy-3-(2-piperazin-1-yl-4-pyridinyl)phenyl]phenyl]pyrrolidin-2-one
CID 166165564
1-[3-[(3S,5S)-3,5-dimethylpiperazine-1-carbonyl]-4-fluorophenyl]pyrrolidin-2-one
CID 124590598
1-[2,6-difluoro-4-[2-hydroxy-3-(3-piperazin-1-yl-1,2-oxazol-5-yl)phenyl]phenyl]pyrrolidin-2-one
CID 167333442

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one (CID 167333323) is 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one is CC1CN(c2cncc(-c3cccc(-c4ccc(N5CCCC5=O)c(F)c4)c3O)c2)CC(C)N1.
What is the InChIKey of 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one?
The InChIKey is QJIVLYUYDRKLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-17-15-31(16-18(2)30-17)21-11-20(13-29-14-21)23-6-3-5-22(27(23)34)19-8-9-25(24(28)12-19)32-10-4-7-26(32)33/h3,5-6,8-9,11-14,17-18,30,34H,4,7,10,15-16H2,1-2H3.
What are the key properties of 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one?
1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one has a molecular weight of 460.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[5-(3,5-dimethylpiperazin-1-yl)-3-pyridinyl]-2-hydroxyphenyl]-2-fluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 167333323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).