1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone

C23H24FN5O — CID 89175768

IUPAC1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C(C)=O)CC2)n1C
InChIInChI=1S/C23H24FN5O/c1-16(30)28-11-13-29(14-12-28)23-22(18-7-9-26-10-8-18)21(20(15-25)27(23)2)17-3-5-19(24)6-4-17/h3-10,15,25H,11-14H2,1-2H3/b25-15+
InChIKeyRCZQEZYHQPPBSO-MFKUBSTISA-N
MW405.48 g/mol
LogP3.56
Rot. Bonds4

About 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone

1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone (PubChem CID 89175768) has the molecular formula C23H24FN5O and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone
PubChem CID89175768
Molecular FormulaC23H24FN5O
Molecular Weight405.48 g/mol
Exact Mass405.20
IUPAC Name1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone
SMILES[H]/N=C/c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C(C)=O)CC2)n1C
InChIInChI=1S/C23H24FN5O/c1-16(30)28-11-13-29(14-12-28)23-22(18-7-9-26-10-8-18)21(20(15-25)27(23)2)17-3-5-19(24)6-4-17/h3-10,15,25H,11-14H2,1-2H3/b25-15+
InChIKeyRCZQEZYHQPPBSO-MFKUBSTISA-N
XLogP3.56
TPSA65.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(4-fluorophenyl)-1-methyl-5-(1,3,4-oxadiazol-2-yl)-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone
CID 59988471
methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988435
1-[2-(1-acetylpiperidin-4-yl)-5-(4-fluorophenyl)-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
CID 164822235
1-[4-[10-(4-fluorophenyl)-11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraen-2-yl]piperazin-1-yl]ethanone
CID 16668280
methyl 3-(4-fluorophenyl)-1-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988392
methyl 5-amino-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988420
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
1-[4-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 91065681
1-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrol-2-yl]propan-1-one
CID 174486363
N-[3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrazol-5-yl]acetamide
CID 18673983
methyl 3-(4-fluorophenyl)-1-methyl-5-(2-piperazin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988520
2-(4-acetylpiperazin-1-yl)-5-fluorobenzaldehyde
CID 43312919

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone (CID 89175768) is 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone is [H]/N=C/c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(C(C)=O)CC2)n1C.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone?
The InChIKey is RCZQEZYHQPPBSO-MFKUBSTISA-N. The full InChI is InChI=1S/C23H24FN5O/c1-16(30)28-11-13-29(14-12-28)23-22(18-7-9-26-10-8-18)21(20(15-25)27(23)2)17-3-5-19(24)6-4-17/h3-10,15,25H,11-14H2,1-2H3/b25-15+.
What are the key properties of 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone?
1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone has a molecular weight of 405.48 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 89175768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).