2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one

C21H27FN4O3 — CID 129324164

IUPAC2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one
SMILESCOc1ccc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cc1F
InChIInChI=1S/C21H27FN4O3/c1-29-20-5-4-15(9-19(20)22)12-24-7-2-3-16(13-24)26-21(28)10-17(11-23-26)25-8-6-18(27)14-25/h4-5,9-11,16,18,27H,2-3,6-8,12-14H2,1H3/t16-,18+/m1/s1
InChIKeyJMJGIEHUPXFTGK-AEFFLSMTSA-N
MW402.47 g/mol
LogP1.80
Rot. Bonds5

About 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one

2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one (PubChem CID 129324164) has the molecular formula C21H27FN4O3 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one
PubChem CID129324164
Molecular FormulaC21H27FN4O3
Molecular Weight402.47 g/mol
Exact Mass402.21
IUPAC Name2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one
SMILESCOc1ccc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cc1F
InChIInChI=1S/C21H27FN4O3/c1-29-20-5-4-15(9-19(20)22)12-24-7-2-3-16(13-24)26-21(28)10-17(11-23-26)25-8-6-18(27)14-25/h4-5,9-11,16,18,27H,2-3,6-8,12-14H2,1H3/t16-,18+/m1/s1
InChIKeyJMJGIEHUPXFTGK-AEFFLSMTSA-N
XLogP1.80
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]pyridazin-3-one
CID 129323751
2-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one
CID 128966232
2-fluoro-5-[[(3R)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324399
2-fluoro-5-[[(3S)-3-[4-(4-hydroxypiperidin-1-yl)-6-oxopyridazin-1-yl]piperidin-1-yl]methyl]benzonitrile
CID 129324400
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
2-[1-(2,2-dimethylpropyl)piperidin-3-yl]-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
CID 128971692
5-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-2-methylpyridazin-3-one
CID 171994632
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845792
N-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]acetamide
CID 171334193
5-(4-hydroxypiperidin-1-yl)-2-[(3S)-1-(quinolin-2-ylmethyl)piperidin-3-yl]pyridazin-3-one
CID 129324498
2-[1-[2-(3-fluorophenoxy)ethyl]piperidin-3-yl]-5-(4-hydroxypiperidin-1-yl)pyridazin-3-one
CID 128972108
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-ol
CID 70765614

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?
The IUPAC name of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one (CID 129324164) is 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?
The canonical SMILES for 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one is COc1ccc(CN2CCC[C@@H](n3ncc(N4CC[C@H](O)C4)cc3=O)C2)cc1F.
What is the InChIKey of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?
The InChIKey is JMJGIEHUPXFTGK-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H27FN4O3/c1-29-20-5-4-15(9-19(20)22)12-24-7-2-3-16(13-24)26-21(28)10-17(11-23-26)25-8-6-18(27)14-25/h4-5,9-11,16,18,27H,2-3,6-8,12-14H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one?
2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one has a molecular weight of 402.47 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-yl]-5-[(3S)-3-hydroxypyrrolidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 129324164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).