1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone

C24H22ClFN2O2 — CID 58020277

IUPAC1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
SMILESCOc1ccc(Cc2ccc(N3CC[C@@H]3C(C)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN2O2/c1-15(29)20-10-11-28(20)22-9-6-16(14-27-22)12-18-7-8-21(30-2)23(24(18)26)17-4-3-5-19(25)13-17/h3-9,13-14,20H,10-12H2,1-2H3/t20-/m1/s1
InChIKeyGKBBRFXZFWDABX-HXUWFJFHSA-N
MW424.90 g/mol
LogP5.31
Rot. Bonds6

About 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone

1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone (PubChem CID 58020277) has the molecular formula C24H22ClFN2O2 and a molecular weight of 424.90 g/mol. Its IUPAC name is 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
PubChem CID58020277
Molecular FormulaC24H22ClFN2O2
Molecular Weight424.90 g/mol
Exact Mass424.14
IUPAC Name1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone
SMILESCOc1ccc(Cc2ccc(N3CC[C@@H]3C(C)=O)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C24H22ClFN2O2/c1-15(29)20-10-11-28(20)22-9-6-16(14-27-22)12-18-7-8-21(30-2)23(24(18)26)17-4-3-5-19(25)13-17/h3-9,13-14,20H,10-12H2,1-2H3/t20-/m1/s1
InChIKeyGKBBRFXZFWDABX-HXUWFJFHSA-N
XLogP5.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.90
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone with MolForge

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Related Compounds

1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
CID 70228417
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyridin-2-amine;ethane
CID 143810459
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine
CID 58020028
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine
CID 58019926
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]ethanol
CID 70228503
2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid;piperidine-2-carboxylic acid
CID 158063012
[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]methanamine;3-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]propanamide;methane
CID 160583131
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1H-pyridin-2-one
CID 70224222
5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-[(2R)-2-hydroperoxypyrrolidin-1-yl]pyridine
CID 143810453
2-chloro-5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidine;2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]ethanol;2-(methylamino)ethanol
CID 160582539
1-[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2H-pyridin-6-yl]imidazolidin-2-one
CID 42610807
1-[[3-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1-hydroxy-2H-pyridin-6-yl]methyl]-3-ethylurea
CID 42610873

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone?
The IUPAC name of 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone (CID 58020277) is 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone.
What is the SMILES notation for 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone?
The canonical SMILES for 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone is COc1ccc(Cc2ccc(N3CC[C@@H]3C(C)=O)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone?
The InChIKey is GKBBRFXZFWDABX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H22ClFN2O2/c1-15(29)20-10-11-28(20)22-9-6-16(14-27-22)12-18-7-8-21(30-2)23(24(18)26)17-4-3-5-19(25)13-17/h3-9,13-14,20H,10-12H2,1-2H3/t20-/m1/s1.
What are the key properties of 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone?
1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone has a molecular weight of 424.90 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidin-2-yl]ethanone is sourced from PubChem (CID 58020277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).