3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid

C36H44ClN7O4 — CID 175725727

IUPAC3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid
SMILESCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCN(C6CN(C(=O)O)C6)CC5)CC4)n3)cc2)cc1C#N
InChIInChI=1S/C36H44ClN7O4/c1-4-47-33-25(21-38)19-27(20-32(33)37)36(2,3)26-5-7-31(8-6-26)48-24-28-9-12-39-34(40-28)43-17-15-42(16-18-43)29-10-13-41(14-11-29)30-22-44(23-30)35(45)46/h5-9,12,19-20,29-30H,4,10-11,13-18,22-24H2,1-3H3,(H,45,46)
InChIKeyHUAVEJMDXZMBRY-UHFFFAOYSA-N
MW674.25 g/mol
LogP5.25
Rot. Bonds10

About 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid

3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid (PubChem CID 175725727) has the molecular formula C36H44ClN7O4 and a molecular weight of 674.25 g/mol. Its IUPAC name is 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid
PubChem CID175725727
Molecular FormulaC36H44ClN7O4
Molecular Weight674.25 g/mol
Exact Mass673.31
IUPAC Name3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid
SMILESCCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCN(C6CN(C(=O)O)C6)CC5)CC4)n3)cc2)cc1C#N
InChIInChI=1S/C36H44ClN7O4/c1-4-47-33-25(21-38)19-27(20-32(33)37)36(2,3)26-5-7-31(8-6-26)48-24-28-9-12-39-34(40-28)43-17-15-42(16-18-43)29-10-13-41(14-11-29)30-22-44(23-30)35(45)46/h5-9,12,19-20,29-30H,4,10-11,13-18,22-24H2,1-3H3,(H,45,46)
InChIKeyHUAVEJMDXZMBRY-UHFFFAOYSA-N
XLogP5.25
TPSA118.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.25
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

3-[1-[[(2S)-4-[5-[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]pyrimidin-2-yl]morpholin-2-yl]methyl]-6-oxopyridazin-3-yl]benzonitrile
CID 72192350
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[3-hydroxy-3-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 168874075
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(2S,4S)-4-(fluoromethyl)-2-hydroxy-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 168874081
N-[4-[[4-[2-[3-chloro-5-cyano-4-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]oxyphenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]methanesulfonamide
CID 170396832
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[(4S)-4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 175427499
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-(fluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
CID 175427501
3-Chloro-5-[2-[4-[[2-[7-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]piperidin-1-yl]-2-azaspiro[3.5]nonan-2-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-2-ethoxybenzonitrile;2,2,2-trifluoroacetic acid
CID 175725685
3-[2-[4-[[2-[4-[1-(2-Azaspiro[3.5]nonan-7-yl)piperidin-4-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]-5-chlorobenzonitrile;2,2,2-trifluoroacetic acid
CID 175725699
2-[4-[[4-[4-[4-[[4-[2-(3-Chloro-5-cyanophenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175725714
3-Chloro-5-[2-[4-[[2-[4-[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 175725731
3-Chloro-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 175725735
3-Chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-[4-[(1-piperidin-4-ylpiperidin-4-yl)methyl]piperazin-1-yl]pyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile;2,2,2-trifluoroacetic acid
CID 175725739

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid (CID 175725727) is 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid is CCOc1c(Cl)cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C5CCN(C6CN(C(=O)O)C6)CC5)CC4)n3)cc2)cc1C#N.
What is the InChIKey of 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid?
The InChIKey is HUAVEJMDXZMBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClN7O4/c1-4-47-33-25(21-38)19-27(20-32(33)37)36(2,3)26-5-7-31(8-6-26)48-24-28-9-12-39-34(40-28)43-17-15-42(16-18-43)29-10-13-41(14-11-29)30-22-44(23-30)35(45)46/h5-9,12,19-20,29-30H,4,10-11,13-18,22-24H2,1-3H3,(H,45,46).
What are the key properties of 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid?
3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid has a molecular weight of 674.25 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-[[4-[2-(3-chloro-5-cyano-4-ethoxyphenyl)propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazin-1-yl]piperidin-1-yl]azetidine-1-carboxylic acid is sourced from PubChem (CID 175725727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).