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

C27H28F2N4O5 — CID 69496294

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C27H28F2N4O5/c1-3-37-27(36)32-7-8-33(23(15-32)26(34)35)24-21(28)13-22(29)25(31-24)38-20-10-16(2)9-19(12-20)18-6-4-5-17(11-18)14-30/h4-6,9-13,23H,3,7-8,14-15,30H2,1-2H3,(H,34,35)
InChIKeyTWTAIHHBNZGWDD-UHFFFAOYSA-N
MW526.54 g/mol
LogP4.32
Rot. Bonds7

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

1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid (PubChem CID 69496294) has the molecular formula C27H28F2N4O5 and a molecular weight of 526.54 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid
PubChem CID69496294
Molecular FormulaC27H28F2N4O5
Molecular Weight526.54 g/mol
Exact Mass526.20
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid
SMILESCCOC(=O)N1CCN(c2nc(Oc3cc(C)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C27H28F2N4O5/c1-3-37-27(36)32-7-8-33(23(15-32)26(34)35)24-21(28)13-22(29)25(31-24)38-20-10-16(2)9-19(12-20)18-6-4-5-17(11-18)14-30/h4-6,9-13,23H,3,7-8,14-15,30H2,1-2H3,(H,34,35)
InChIKeyTWTAIHHBNZGWDD-UHFFFAOYSA-N
XLogP4.32
TPSA118.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid (CID 69496294) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid is CCOC(=O)N1CCN(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-ethoxycarbonylpiperazine-2-carboxylic acid?
The InChIKey is TWTAIHHBNZGWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O5/c1-3-37-27(36)32-7-8-33(23(15-32)26(34)35)24-21(28)13-22(29)25(31-24)38-20-10-16(2)9-19(12-20)18-6-4-5-17(11-18)14-30/h4-6,9-13,23H,3,7-8,14-15,30H2,1-2H3,(H,34,35).
What are the key properties of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid?
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-ethoxycarbonylpiperazine-2-carboxylic acid has a molecular weight of 526.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethoxycarbonylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69496294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).