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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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).