(2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid

C25H23FN2O5 — CID 67256354

IUPAC(2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4F)CC[C@H]3C(=O)O)cc2)c(OC)n1
InChIInChI=1S/C25H23FN2O5/c1-32-22-14-11-17(23(27-22)33-2)15-7-9-16(10-8-15)24(29)28-20(12-13-21(28)25(30)31)18-5-3-4-6-19(18)26/h3-11,14,20-21H,12-13H2,1-2H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyNQNWPZHXIVXTCU-RTWAWAEBSA-N
MW450.47 g/mol
LogP4.34
Rot. Bonds6

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

(2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 67256354) has the molecular formula C25H23FN2O5 and a molecular weight of 450.47 g/mol. Its IUPAC name is (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID67256354
Molecular FormulaC25H23FN2O5
Molecular Weight450.47 g/mol
Exact Mass450.16
IUPAC Name(2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESCOc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4F)CC[C@H]3C(=O)O)cc2)c(OC)n1
InChIInChI=1S/C25H23FN2O5/c1-32-22-14-11-17(23(27-22)33-2)15-7-9-16(10-8-15)24(29)28-20(12-13-21(28)25(30)31)18-5-3-4-6-19(18)26/h3-11,14,20-21H,12-13H2,1-2H3,(H,30,31)/t20-,21+/m1/s1
InChIKeyNQNWPZHXIVXTCU-RTWAWAEBSA-N
XLogP4.34
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 67256354) is (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is COc1ccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4F)CC[C@H]3C(=O)O)cc2)c(OC)n1.
What is the InChIKey of (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NQNWPZHXIVXTCU-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H23FN2O5/c1-32-22-14-11-17(23(27-22)33-2)15-7-9-16(10-8-15)24(29)28-20(12-13-21(28)25(30)31)18-5-3-4-6-19(18)26/h3-11,14,20-21H,12-13H2,1-2H3,(H,30,31)/t20-,21+/m1/s1.
What are the key properties of (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 450.47 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[4-(2,6-dimethoxy-3-pyridinyl)benzoyl]-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).