(2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid

C19H19Cl2FN2O4 — CID 130184704

IUPAC(2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ncc(Oc2cc(F)c(CN3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O4/c1-2-27-18-14(21)7-12(9-23-18)28-17-8-15(22)11(6-13(17)20)10-24-5-3-4-16(24)19(25)26/h6-9,16H,2-5,10H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyFKEIPBZMJHENBK-INIZCTEOSA-N
MW429.28 g/mol
LogP4.77
Rot. Bonds7

About (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 130184704) has the molecular formula C19H19Cl2FN2O4 and a molecular weight of 429.28 g/mol. Its IUPAC name is (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
PubChem CID130184704
Molecular FormulaC19H19Cl2FN2O4
Molecular Weight429.28 g/mol
Exact Mass428.07
IUPAC Name(2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid
SMILESCCOc1ncc(Oc2cc(F)c(CN3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl
InChIInChI=1S/C19H19Cl2FN2O4/c1-2-27-18-14(21)7-12(9-23-18)28-17-8-15(22)11(6-13(17)20)10-24-5-3-4-16(24)19(25)26/h6-9,16H,2-5,10H2,1H3,(H,25,26)/t16-/m0/s1
InChIKeyFKEIPBZMJHENBK-INIZCTEOSA-N
XLogP4.77
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid (CID 130184704) is (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid is CCOc1ncc(Oc2cc(F)c(CN3CCC[C@H]3C(=O)O)cc2Cl)cc1Cl.
What is the InChIKey of (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FKEIPBZMJHENBK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19Cl2FN2O4/c1-2-27-18-14(21)7-12(9-23-18)28-17-8-15(22)11(6-13(17)20)10-24-5-3-4-16(24)19(25)26/h6-9,16H,2-5,10H2,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 429.28 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-chloro-4-[(5-chloro-6-ethoxy-3-pyridinyl)oxy]-2-fluorophenyl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 130184704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).