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

C24H23F3N4O3 — CID 69496426

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(c2nc(Oc3cc(F)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C24H23F3N4O3/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)
InChIKeyBWOODCFQGORGCX-UHFFFAOYSA-N
MW472.47 g/mol
LogP3.62
Rot. Bonds6

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

1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid (PubChem CID 69496426) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
PubChem CID69496426
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid
SMILESCN1CCN(c2nc(Oc3cc(F)cc(-c4cccc(CN)c4)c3)c(F)cc2F)C(C(=O)O)C1
InChIInChI=1S/C24H23F3N4O3/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)
InChIKeyBWOODCFQGORGCX-UHFFFAOYSA-N
XLogP3.62
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 10478176
CID 10478176
CID 11743369
CID 11743369
CID 57405384
CID 57405384
CID 44298563
CID 44298563
CID 44298594
CID 44298594
CID 10006278
CID 10006278
CID 69496167
CID 69496167
CID 69496249
CID 69496249
CID 69496254
CID 69496254
CID 69496294
CID 69496294
CID 69496305
CID 69496305
CID 69496314
CID 69496314

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid (CID 69496426) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid is CN1CCN(c2nc(Oc3cc(F)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-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
The InChIKey is BWOODCFQGORGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3/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-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid?
1-[6-[3-[3-(aminomethyl)phenyl]-5-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid has a molecular weight of 472.47 g/mol, XLogP of 3.62, 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-fluorophenoxy]-3,5-difluoro-2-pyridinyl]-4-methylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69496426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).