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

C24H20ClFN2O4 — CID 67258035

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2F)cn1
InChIInChI=1S/C24H20ClFN2O4/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
InChIKeyYSAGXGQGSGEQLT-RTWAWAEBSA-N
MW454.89 g/mol
LogP4.98
Rot. Bonds5

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

(2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67258035) has the molecular formula C24H20ClFN2O4 and a molecular weight of 454.89 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67258035
Molecular FormulaC24H20ClFN2O4
Molecular Weight454.89 g/mol
Exact Mass454.11
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2F)cn1
InChIInChI=1S/C24H20ClFN2O4/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
InChIKeyYSAGXGQGSGEQLT-RTWAWAEBSA-N
XLogP4.98
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.89
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67258035) is (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2F)cn1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YSAGXGQGSGEQLT-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H20ClFN2O4/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)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 454.89 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[3-fluoro-4-(6-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67258035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).