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

C25H25F2N5O4 — CID 69496167

IUPAC1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCN(C(N)=O)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H25F2N5O4/c1-14-7-17(16-4-2-3-15(9-16)12-28)10-18(8-14)36-23-20(27)11-19(26)22(30-23)32-6-5-31(25(29)35)13-21(32)24(33)34/h2-4,7-11,21H,5-6,12-13,28H2,1H3,(H2,29,35)(H,33,34)
InChIKeyOCFINIGVWDVCKW-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.24
Rot. Bonds6

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

1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid (PubChem CID 69496167) has the molecular formula C25H25F2N5O4 and a molecular weight of 497.50 g/mol. Its IUPAC name is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid
PubChem CID69496167
Molecular FormulaC25H25F2N5O4
Molecular Weight497.50 g/mol
Exact Mass497.19
IUPAC Name1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid
SMILESCc1cc(Oc2nc(N3CCN(C(N)=O)CC3C(=O)O)c(F)cc2F)cc(-c2cccc(CN)c2)c1
InChIInChI=1S/C25H25F2N5O4/c1-14-7-17(16-4-2-3-15(9-16)12-28)10-18(8-14)36-23-20(27)11-19(26)22(30-23)32-6-5-31(25(29)35)13-21(32)24(33)34/h2-4,7-11,21H,5-6,12-13,28H2,1H3,(H2,29,35)(H,33,34)
InChIKeyOCFINIGVWDVCKW-UHFFFAOYSA-N
XLogP3.24
TPSA135.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid?
The IUPAC name of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid (CID 69496167) is 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid?
The canonical SMILES for 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid is Cc1cc(Oc2nc(N3CCN(C(N)=O)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-carbamoylpiperazine-2-carboxylic acid?
The InChIKey is OCFINIGVWDVCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N5O4/c1-14-7-17(16-4-2-3-15(9-16)12-28)10-18(8-14)36-23-20(27)11-19(26)22(30-23)32-6-5-31(25(29)35)13-21(32)24(33)34/h2-4,7-11,21H,5-6,12-13,28H2,1H3,(H2,29,35)(H,33,34).
What are the key properties of 1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid?
1-[6-[3-[3-(aminomethyl)phenyl]-5-methylphenoxy]-3,5-difluoro-2-pyridinyl]-4-carbamoylpiperazine-2-carboxylic acid has a molecular weight of 497.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 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-carbamoylpiperazine-2-carboxylic acid is sourced from PubChem (CID 69496167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).