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

C26H26F2N4O4 — CID 69496632

IUPAC4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C26H26F2N4O4/c1-15-8-19(18-5-3-4-17(10-18)13-29)11-20(9-15)36-25-22(28)12-21(27)24(30-25)32-7-6-31(16(2)33)14-23(32)26(34)35/h3-5,8-12,23H,6-7,13-14,29H2,1-2H3,(H,34,35)
InChIKeyBJHOBTSBHNSZTN-UHFFFAOYSA-N
MW496.51 g/mol
LogP3.71
Rot. Bonds6

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

4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid (PubChem CID 69496632) has the molecular formula C26H26F2N4O4 and a molecular weight of 496.51 g/mol. Its IUPAC name is 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid
PubChem CID69496632
Molecular FormulaC26H26F2N4O4
Molecular Weight496.51 g/mol
Exact Mass496.19
IUPAC Name4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid
SMILESCC(=O)N1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C26H26F2N4O4/c1-15-8-19(18-5-3-4-17(10-18)13-29)11-20(9-15)36-25-22(28)12-21(27)24(30-25)32-7-6-31(16(2)33)14-23(32)26(34)35/h3-5,8-12,23H,6-7,13-14,29H2,1-2H3,(H,34,35)
InChIKeyBJHOBTSBHNSZTN-UHFFFAOYSA-N
XLogP3.71
TPSA108.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.51
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

3-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-5-methylthiophene-2-carboxylic acid
CID 69496734
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496717
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-2-pyridinyl]piperidine-2-carboxylic acid;dihydrochloride
CID 69496075
2-[[6-[3-[3-(aminomethyl)phenyl]-5-methoxyphenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylbenzoic acid
CID 69496301
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3-methylbenzoic acid
CID 45485647
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(hydroxymethyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-4-methylpentanoic acid
CID 69496328
3-[3-(aminomethyl)phenyl]-5-[[6-(1-carboxy-3-methylbutoxy)-3,5-difluoro-2-pyridinyl]oxy]benzoic acid
CID 69496712
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(4-methylpiperazin-1-yl)-2-pyridinyl]oxy]butanoic acid;dihydrochloride
CID 69497009
(2R)-2-[[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-4-(2-morpholin-4-yl-2-oxoethyl)-2-pyridinyl]oxy]butanoic acid
CID 69497058
2-[[6-[3-[3-(aminomethyl)phenyl]phenoxy]-3,5-difluoro-2-pyridinyl]oxy]-3,3-dimethylbutanoic acid
CID 69496730
[3-[3-[(6-ethenyl-3,5-difluoro-2-pyridinyl)oxy]-5-methylphenyl]phenyl]methylcarbamic acid
CID 69496899
2-[[6-[3-[3-(aminomethyl)phenyl]-5-(2-methylpropyl)phenoxy]-3,5-difluoro-2-pyridinyl]oxy]butanoic acid
CID 69496995

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid?
The IUPAC name of 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid (CID 69496632) is 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid?
The canonical SMILES for 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid is CC(=O)N1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1.
What is the InChIKey of 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid?
The InChIKey is BJHOBTSBHNSZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O4/c1-15-8-19(18-5-3-4-17(10-18)13-29)11-20(9-15)36-25-22(28)12-21(27)24(30-25)32-7-6-31(16(2)33)14-23(32)26(34)35/h3-5,8-12,23H,6-7,13-14,29H2,1-2H3,(H,34,35).
What are the key properties of 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid?
4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid has a molecular weight of 496.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 69496632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).