(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid

C24H25F2N3O3 — CID 69496858

IUPAC(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)c1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIInChI=1S/C24H25F2N3O3/c1-4-21(24(30)31)29(3)22-19(25)12-20(26)23(28-22)32-18-9-14(2)8-17(11-18)16-7-5-6-15(10-16)13-27/h5-12,21H,4,13,27H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyYSZCEJSOSBRTSK-OAQYLSRUSA-N
MW441.48 g/mol
LogP4.89
Rot. Bonds8

About (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid

(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid (PubChem CID 69496858) has the molecular formula C24H25F2N3O3 and a molecular weight of 441.48 g/mol. Its IUPAC name is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid
PubChem CID69496858
Molecular FormulaC24H25F2N3O3
Molecular Weight441.48 g/mol
Exact Mass441.19
IUPAC Name(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid
SMILESCC[C@H](C(=O)O)N(C)c1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F
InChIInChI=1S/C24H25F2N3O3/c1-4-21(24(30)31)29(3)22-19(25)12-20(26)23(28-22)32-18-9-14(2)8-17(11-18)16-7-5-6-15(10-16)13-27/h5-12,21H,4,13,27H2,1-3H3,(H,30,31)/t21-/m1/s1
InChIKeyYSZCEJSOSBRTSK-OAQYLSRUSA-N
XLogP4.89
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid with MolForge

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Related Compounds

US9656959, Example 50
CID 57405384
3-(6-Cyclohexylamino-3,5-difluoro-4-methyl-pyridin-2-yloxy)-benzamidine
CID 44298940
3-[3,5-Difluoro-6-((S)-2-hydroxymethyl-pyrrolidin-1-yl)-4-methyl-pyridin-2-yloxy]-benzamidine
CID 44298972
2-[[3,5,6-Trifluoro-4-(4-hydroxy-3-propan-2-ylphenoxy)-2-pyridinyl]amino]acetic acid
CID 20732331
3-[[[6-(3-Carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]amino]methyl]benzenecarboximidamide
CID 23441627
Methyl 2-[4-[[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]amino]piperidin-1-yl]acetate
CID 68069431
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid
CID 69496167
(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 69496249
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 69496254
1-[6-[3-[3-(Aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid
CID 69496294
1-[6-[3-[3-(Aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
CID 69496305
(2S)-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperidine-2-carboxylic acid
CID 69496314

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid?
The IUPAC name of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid (CID 69496858) is (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid.
What is the SMILES notation for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid?
The canonical SMILES for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid is CC[C@H](C(=O)O)N(C)c1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F.
What is the InChIKey of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid?
The InChIKey is YSZCEJSOSBRTSK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25F2N3O3/c1-4-21(24(30)31)29(3)22-19(25)12-20(26)23(28-22)32-18-9-14(2)8-17(11-18)16-7-5-6-15(10-16)13-27/h5-12,21H,4,13,27H2,1-3H3,(H,30,31)/t21-/m1/s1.
What are the key properties of (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid?
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid has a molecular weight of 441.48 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-methylamino]butanoic acid is sourced from PubChem (CID 69496858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).