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

C25H26F2N4O3 — CID 69496404

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCN(C)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H26F2N4O3/c1-15-8-18(17-5-3-4-16(10-17)13-28)11-19(9-15)34-24-21(27)12-20(26)23(29-24)31-7-6-30(2)14-22(31)25(32)33/h3-5,8-12,22H,6-7,13-14,28H2,1-2H3,(H,32,33)
InChIKeyRTNRXFYAHKXJON-UHFFFAOYSA-N
MW468.50 g/mol
LogP3.79
Rot. Bonds6

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

1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid (PubChem CID 69496404) has the molecular formula C25H26F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
PubChem CID69496404
Molecular FormulaC25H26F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.20
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCN(C)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H26F2N4O3/c1-15-8-18(17-5-3-4-16(10-17)13-28)11-19(9-15)34-24-21(27)12-20(26)23(29-24)31-7-6-30(2)14-22(31)25(32)33/h3-5,8-12,22H,6-7,13-14,28H2,1-2H3,(H,32,33)
InChIKeyRTNRXFYAHKXJON-UHFFFAOYSA-N
XLogP3.79
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.50
LogP ≤ 53.79
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-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid (CID 69496404) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid is Cc1cc(Oc2nc(N3CCN(C)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1.
What is the InChIKey of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The InChIKey is RTNRXFYAHKXJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O3/c1-15-8-18(17-5-3-4-16(10-17)13-28)11-19(9-15)34-24-21(27)12-20(26)23(29-24)31-7-6-30(2)14-22(31)25(32)33/h3-5,8-12,22H,6-7,13-14,28H2,1-2H3,(H,32,33).
What are the key properties of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid has a molecular weight of 468.50 g/mol, XLogP of 3.79, 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-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69496404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).