(2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid

C22H18ClFN2O4 — CID 67981378

IUPAC(2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1c1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H18ClFN2O4/c23-14-9-19(25-21(10-14)26-12-16(27)11-20(26)22(28)29)13-1-5-17(6-2-13)30-18-7-3-15(24)4-8-18/h1-10,16,20,27H,11-12H2,(H,28,29)/t16-,20+/m1/s1
InChIKeyYMMIWUCYBPQABL-UZLBHIALSA-N
MW428.85 g/mol
LogP4.36
Rot. Bonds5

About (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 67981378) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID67981378
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC Name(2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1c1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C22H18ClFN2O4/c23-14-9-19(25-21(10-14)26-12-16(27)11-20(26)22(28)29)13-1-5-17(6-2-13)30-18-7-3-15(24)4-8-18/h1-10,16,20,27H,11-12H2,(H,28,29)/t16-,20+/m1/s1
InChIKeyYMMIWUCYBPQABL-UZLBHIALSA-N
XLogP4.36
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.85
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 67981378) is (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1c1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is YMMIWUCYBPQABL-UZLBHIALSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c23-14-9-19(25-21(10-14)26-12-16(27)11-20(26)22(28)29)13-1-5-17(6-2-13)30-18-7-3-15(24)4-8-18/h1-10,16,20,27H,11-12H2,(H,28,29)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 428.85 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67981378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).