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

C24H23ClF2N4O3 — CID 69496305

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(c2nc(Oc3cc(Cl)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C24H23ClF2N4O3/c1-30-5-6-31(21(13-30)24(32)33)22-19(26)11-20(27)23(29-22)34-18-9-16(8-17(25)10-18)15-4-2-3-14(7-15)12-28/h2-4,7-11,21H,5-6,12-13,28H2,1H3,(H,32,33)
InChIKeyKOMXNAGABAQEQQ-UHFFFAOYSA-N
MW488.92 g/mol
LogP4.14
Rot. Bonds6

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

1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid (PubChem CID 69496305) has the molecular formula C24H23ClF2N4O3 and a molecular weight of 488.92 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
PubChem CID69496305
Molecular FormulaC24H23ClF2N4O3
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(c2nc(Oc3cc(Cl)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C24H23ClF2N4O3/c1-30-5-6-31(21(13-30)24(32)33)22-19(26)11-20(27)23(29-22)34-18-9-16(8-17(25)10-18)15-4-2-3-14(7-15)12-28/h2-4,7-11,21H,5-6,12-13,28H2,1H3,(H,32,33)
InChIKeyKOMXNAGABAQEQQ-UHFFFAOYSA-N
XLogP4.14
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid (CID 69496305) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid is CN1CCN(c2nc(Oc3cc(Cl)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-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The InChIKey is KOMXNAGABAQEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3/c1-30-5-6-31(21(13-30)24(32)33)22-19(26)11-20(27)23(29-22)34-18-9-16(8-17(25)10-18)15-4-2-3-14(7-15)12-28/h2-4,7-11,21H,5-6,12-13,28H2,1H3,(H,32,33).
What are the key properties of 1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
1-[6-[3-[3-(aminomethyl)phenyl]-5-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid has a molecular weight of 488.92 g/mol, XLogP of 4.14, 6 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-chlorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69496305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).