1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid

C26H28F2N4O3 — CID 69496423

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid
SMILESCCN1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C26H28F2N4O3/c1-3-31-7-8-32(23(15-31)26(33)34)24-21(27)13-22(28)25(30-24)35-20-10-16(2)9-19(12-20)18-6-4-5-17(11-18)14-29/h4-6,9-13,23H,3,7-8,14-15,29H2,1-2H3,(H,33,34)
InChIKeyLAJJHMGIOKWOKN-UHFFFAOYSA-N
MW482.53 g/mol
LogP4.18
Rot. Bonds7

About 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid

1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid (PubChem CID 69496423) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid
PubChem CID69496423
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid
SMILESCCN1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C26H28F2N4O3/c1-3-31-7-8-32(23(15-31)26(33)34)24-21(27)13-22(28)25(30-24)35-20-10-16(2)9-19(12-20)18-6-4-5-17(11-18)14-29/h4-6,9-13,23H,3,7-8,14-15,29H2,1-2H3,(H,33,34)
InChIKeyLAJJHMGIOKWOKN-UHFFFAOYSA-N
XLogP4.18
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid with MolForge

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Related Compounds

3-[[3,5-Difluoro-4-methyl-6-(4-methyl-4-phenyl-1-piperidinyl)-2-pyridinyl]oxy]benzenecarboximidamide
CID 10478176
3-[6-(4-Cyclohexyl-piperazin-1-yl)-3,5-difluoro-4-methyl-pyridin-2-yloxy]-benzamidine
CID 11743369
US9656959, Example 50
CID 57405384
3-{6-[4-(2,6-Dimethyl-phenyl)-piperazin-1-yl]-3,5-difluoro-4-methyl-pyridin-2-yloxy}-benzamidine
CID 44298563
Ethyl 1-[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]piperidine-3-carboxylate
CID 44298594
Acetic acid;1-[6-[[2-(phenoxymethyl)phenyl]methoxy]-5-(trifluoromethyl)pyridin-2-yl]piperazine
CID 10006278
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 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid (CID 69496423) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid is CCN1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1.
What is the InChIKey of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid?
The InChIKey is LAJJHMGIOKWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-3-31-7-8-32(23(15-31)26(33)34)24-21(27)13-22(28)25(30-24)35-20-10-16(2)9-19(12-20)18-6-4-5-17(11-18)14-29/h4-6,9-13,23H,3,7-8,14-15,29H2,1-2H3,(H,33,34).
What are the key properties of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid?
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid has a molecular weight of 482.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69496423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).