(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

C23H20ClFN2O2 — CID 142801033

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1Cc1ccc(-c2ccccc2F)nc1
InChIInChI=1S/C23H20ClFN2O2/c24-18-7-3-1-5-16(18)21-11-12-22(23(28)29)27(21)14-15-9-10-20(26-13-15)17-6-2-4-8-19(17)25/h1-10,13,21-22H,11-12,14H2,(H,28,29)/t21-,22+/m1/s1
InChIKeyXGSABNDSCNVVHC-YADHBBJMSA-N
MW410.88 g/mol
LogP5.33
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 142801033) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID142801033
Molecular FormulaC23H20ClFN2O2
Molecular Weight410.88 g/mol
Exact Mass410.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1Cc1ccc(-c2ccccc2F)nc1
InChIInChI=1S/C23H20ClFN2O2/c24-18-7-3-1-5-16(18)21-11-12-22(23(28)29)27(21)14-15-9-10-20(26-13-15)17-6-2-4-8-19(17)25/h1-10,13,21-22H,11-12,14H2,(H,28,29)/t21-,22+/m1/s1
InChIKeyXGSABNDSCNVVHC-YADHBBJMSA-N
XLogP5.33
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid (CID 142801033) is (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1Cc1ccc(-c2ccccc2F)nc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XGSABNDSCNVVHC-YADHBBJMSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c24-18-7-3-1-5-16(18)21-11-12-22(23(28)29)27(21)14-15-9-10-20(26-13-15)17-6-2-4-8-19(17)25/h1-10,13,21-22H,11-12,14H2,(H,28,29)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 410.88 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[[6-(2-fluorophenyl)-3-pyridinyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142801033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).