azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid

C44H39Cl3F2N6O6 — CID 159566280

IUPACazetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCN1
InChIInChI=1S/C22H19ClFN3O3.C18H13Cl2FN2O.C4H7NO2/c1-30-18-6-5-15(20(24)19(18)14-3-2-4-16(23)10-14)9-13-11-25-22(26-12-13)27-8-7-17(27)21(28)29;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;6-4(7)3-1-2-5-3/h2-6,10-12,17H,7-9H2,1H3,(H,28,29);2-6,8-10H,7H2,1H3;3,5H,1-2H2,(H,6,7)
InChIKeyMHFVZOGSOJOBHU-UHFFFAOYSA-N
MW892.19 g/mol
LogP8.82
Rot. Bonds11

About azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid

azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid (PubChem CID 159566280) has the molecular formula C44H39Cl3F2N6O6 and a molecular weight of 892.19 g/mol. Its IUPAC name is azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid.

Molecular Properties

Compound Nameazetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid
PubChem CID159566280
Molecular FormulaC44H39Cl3F2N6O6
Molecular Weight892.19 g/mol
Exact Mass890.20
IUPAC Nameazetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid
SMILESCOc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCN1
InChIInChI=1S/C22H19ClFN3O3.C18H13Cl2FN2O.C4H7NO2/c1-30-18-6-5-15(20(24)19(18)14-3-2-4-16(23)10-14)9-13-11-25-22(26-12-13)27-8-7-17(27)21(28)29;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;6-4(7)3-1-2-5-3/h2-6,10-12,17H,7-9H2,1H3,(H,28,29);2-6,8-10H,7H2,1H3;3,5H,1-2H2,(H,6,7)
InChIKeyMHFVZOGSOJOBHU-UHFFFAOYSA-N
XLogP8.82
TPSA159.89 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.19
LogP ≤ 58.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid with MolForge

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Related Compounds

2-[[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]-methylamino]acetic acid
CID 57703730
1-[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]piperidine-2-carboxylic acid
CID 57703798
1-[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 57703799
1-[5-[[3-(3-Chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
CID 57703802
(2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-yl]pyrrolidine-2-carboxylic acid
CID 70227165
Dipotassium;azetidin-3-ol;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]azetidin-3-ol;hydride;methane;oxido formate;hydrochloride
CID 157323241
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-[(3R)-1-methylpyrrolidin-3-yl]oxypyrimidine;5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]pyrimidin-2-amine;(3R)-1-methylpyrrolidin-3-ol
CID 157352011
bis((2R)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride
CID 157393922
bis((2S)-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxamide);hydrochloride
CID 157393923
CID 157471191
CID 157471191
CID 157564594
CID 157564594
Acetic acid;azetidine-2-carboxylic acid;carbanide;5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-fluoropyridine;1-[5-[[3-(3-chlorophenyl)-4-methoxyphenyl]methyl]-2-pyridinyl]azetidine-2-carboxylic acid
CID 157633005

Frequently Asked Questions

What is the IUPAC name of azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid?
The IUPAC name of azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid (CID 159566280) is azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid.
What is the SMILES notation for azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid?
The canonical SMILES for azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid is COc1ccc(Cc2cnc(Cl)nc2)c(F)c1-c1cccc(Cl)c1.COc1ccc(Cc2cnc(N3CCC3C(=O)O)nc2)c(F)c1-c1cccc(Cl)c1.O=C(O)C1CCN1.
What is the InChIKey of azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid?
The InChIKey is MHFVZOGSOJOBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN3O3.C18H13Cl2FN2O.C4H7NO2/c1-30-18-6-5-15(20(24)19(18)14-3-2-4-16(23)10-14)9-13-11-25-22(26-12-13)27-8-7-17(27)21(28)29;1-24-15-6-5-13(7-11-9-22-18(20)23-10-11)17(21)16(15)12-3-2-4-14(19)8-12;6-4(7)3-1-2-5-3/h2-6,10-12,17H,7-9H2,1H3,(H,28,29);2-6,8-10H,7H2,1H3;3,5H,1-2H2,(H,6,7).
What are the key properties of azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid?
azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid has a molecular weight of 892.19 g/mol, XLogP of 8.82, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for azetidine-2-carboxylic acid;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]azetidine-2-carboxylic acid is sourced from PubChem (CID 159566280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).