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

C24H21FN2O4 — CID 67257832

IUPAC(2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H21FN2O4/c1-31-22-17(6-4-14-26-22)15-8-10-16(11-9-15)23(28)27-20(12-13-21(27)24(29)30)18-5-2-3-7-19(18)25/h2-11,14,20-21H,12-13H2,1H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyADWTZMRLHGDIFW-RTWAWAEBSA-N
MW420.44 g/mol
LogP4.33
Rot. Bonds5

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

(2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257832) has the molecular formula C24H21FN2O4 and a molecular weight of 420.44 g/mol. Its IUPAC name is (2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257832
Molecular FormulaC24H21FN2O4
Molecular Weight420.44 g/mol
Exact Mass420.15
IUPAC Name(2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1ncccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)cc1
InChIInChI=1S/C24H21FN2O4/c1-31-22-17(6-4-14-26-22)15-8-10-16(11-9-15)23(28)27-20(12-13-21(27)24(29)30)18-5-2-3-7-19(18)25/h2-11,14,20-21H,12-13H2,1H3,(H,29,30)/t20-,21+/m1/s1
InChIKeyADWTZMRLHGDIFW-RTWAWAEBSA-N
XLogP4.33
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.33
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-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257832) is (2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1ncccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3F)CC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ADWTZMRLHGDIFW-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H21FN2O4/c1-31-22-17(6-4-14-26-22)15-8-10-16(11-9-15)23(28)27-20(12-13-21(27)24(29)30)18-5-2-3-7-19(18)25/h2-11,14,20-21H,12-13H2,1H3,(H,29,30)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 420.44 g/mol, XLogP of 4.33, 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-fluorophenyl)-1-[4-(2-methoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).