(2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

C24H20Cl2N2O4 — CID 53258596

IUPAC(2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2Cl)cn1
InChIInChI=1S/C24H20Cl2N2O4/c1-32-22-11-7-15(13-27-22)16-8-6-14(12-19(16)26)23(29)28-20(9-10-21(28)24(30)31)17-4-2-3-5-18(17)25/h2-8,11-13,20-21H,9-10H2,1H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyOIPFEDSYMWYVSU-RTWAWAEBSA-N
MW471.34 g/mol
LogP5.49
Rot. Bonds5

About (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid

(2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 53258596) has the molecular formula C24H20Cl2N2O4 and a molecular weight of 471.34 g/mol. Its IUPAC name is (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID53258596
Molecular FormulaC24H20Cl2N2O4
Molecular Weight471.34 g/mol
Exact Mass470.08
IUPAC Name(2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2Cl)cn1
InChIInChI=1S/C24H20Cl2N2O4/c1-32-22-11-7-15(13-27-22)16-8-6-14(12-19(16)26)23(29)28-20(9-10-21(28)24(30)31)17-4-2-3-5-18(17)25/h2-8,11-13,20-21H,9-10H2,1H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyOIPFEDSYMWYVSU-RTWAWAEBSA-N
XLogP5.49
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-Chloro-6-(6-methoxy-3-pyridinyl)-2-propylisoquinolin-1-one
CID 53322149
(2S,5R)-1-(4-(2,6-dimethoxypyridin-3-yl)benzoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67256354
(2S,5R)-1-(3-fluoro-4-(6-methoxypyridin-3-yl)benzoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67257346
(2S,5R)-5-(2,4-difluorophenyl)-1-(4-(2,6-dimethoxypyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257727
(2S,5R)-5-(2-fluorophenyl)-1-(4-(2-methoxypyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257832
(2S,5R)-5-(2-chlorophenyl)-1-(3-fluoro-4-(6-methoxypyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67258035
(2S,5R)-5-(2-chlorophenyl)-1-(4-(2,6-dimethoxypyridin-3-yl)-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 67258130
(2S,5R)-1-(4-(2,6-dimethoxypyridin-3-yl)-3-fluorobenzoyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67258814
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxypyridin-3-yl]-3-chlorobenzoic acid
CID 77105686
(2S,5R)-5-(2-chlorophenyl)-1-(4-(6-fluoropyridin-3-yl)benzoyl)pyrrolidine-2-carboxylic acid
CID 67257087
(S)-3-(2-Chloro-phenyl)-3-[(6-methoxy-5-phenyl-pyridine-3-carbonyl)-amino]-propionic acid
CID 68295198
(3S)-3-(2-chlorophenyl)-3-[[6-methoxy-5-(4-methylphenyl)pyridine-3-carbonyl]amino]propanoic acid
CID 92044250

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid (CID 53258596) is (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2Cl)cn1.
What is the InChIKey of (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OIPFEDSYMWYVSU-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4/c1-32-22-11-7-15(13-27-22)16-8-6-14(12-19(16)26)23(29)28-20(9-10-21(28)24(30)31)17-4-2-3-5-18(17)25/h2-8,11-13,20-21H,9-10H2,1H3,(H,30,31)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 471.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[3-chloro-4-(6-methoxy-3-pyridinyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).