methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate

C21H18ClFN2O3 — CID 67981727

IUPACmethyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18ClFN2O3/c1-13(21(26)27-2)24-20-12-15(22)11-19(25-20)14-3-7-17(8-4-14)28-18-9-5-16(23)6-10-18/h3-13H,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyGGMBGOLXLFUCHD-ZDUSSCGKSA-N
MW400.84 g/mol
LogP5.31
Rot. Bonds6

About methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate

methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate (PubChem CID 67981727) has the molecular formula C21H18ClFN2O3 and a molecular weight of 400.84 g/mol. Its IUPAC name is methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate
PubChem CID67981727
Molecular FormulaC21H18ClFN2O3
Molecular Weight400.84 g/mol
Exact Mass400.10
IUPAC Namemethyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate
SMILESCOC(=O)[C@H](C)Nc1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C21H18ClFN2O3/c1-13(21(26)27-2)24-20-12-15(22)11-19(25-20)14-3-7-17(8-4-14)28-18-9-5-16(23)6-10-18/h3-13H,1-2H3,(H,24,25)/t13-/m0/s1
InChIKeyGGMBGOLXLFUCHD-ZDUSSCGKSA-N
XLogP5.31
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.84
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate with MolForge

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Related Compounds

(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866515
5-(2-chloro-4-ethoxyphenyl)-3-methoxy-6-methyl-N-pentan-3-ylpyrazin-2-amine
CID 9969024
N-(2,6-dichlorobenzoyl)-3-fluoro-O-{2-[6-(methylamino)pyridin-2-yl]ethyl}-L-tyrosine
CID 24865624
(2S)-2-[(2-chloro-4-fluorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866358
(2S)-2-[(2-chlorobenzoyl)amino]-3-[4-[2-[6-(methylamino)-2-pyridinyl]ethoxy]phenyl]propanoic acid
CID 24866519
(2S)-2-(carbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57404708
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 57407169
(2S)-2-acetamido-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-3-phenylpropanamide
CID 57407346
(2S)-2-(tert-butylcarbamoylamino)-N-[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-4-methylpentanamide
CID 67981901
1-(4-Chlorophenyl)-3-[2-methoxy-5-(6-pyrrolidin-1-yl-2-pyridinyl)phenyl]urea
CID 155436510
US9656959, Example 11
CID 57404707
N-(4-chloro-6-(4-(4-fluorophenoxy)phenyl)pyridin-2-yl)methanesulfonamide
CID 57404709

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate (CID 67981727) is methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate is COC(=O)[C@H](C)Nc1cc(Cl)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate?
The InChIKey is GGMBGOLXLFUCHD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18ClFN2O3/c1-13(21(26)27-2)24-20-12-15(22)11-19(25-20)14-3-7-17(8-4-14)28-18-9-5-16(23)6-10-18/h3-13H,1-2H3,(H,24,25)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate?
methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate has a molecular weight of 400.84 g/mol, XLogP of 5.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]propanoate is sourced from PubChem (CID 67981727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).