5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile

C23H22FN5O — CID 10476287

IUPAC5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile
SMILESCC(=O)N1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C#N)n2C)CC1
InChIInChI=1S/C23H22FN5O/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/h3-10H,11-14H2,1-2H3
InChIKeyYLDFNMCMDRPBIJ-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.43
Rot. Bonds3

About 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile

5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile (PubChem CID 10476287) has the molecular formula C23H22FN5O and a molecular weight of 403.46 g/mol. Its IUPAC name is 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile
PubChem CID10476287
Molecular FormulaC23H22FN5O
Molecular Weight403.46 g/mol
Exact Mass403.18
IUPAC Name5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile
SMILESCC(=O)N1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C#N)n2C)CC1
InChIInChI=1S/C23H22FN5O/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/h3-10H,11-14H2,1-2H3
InChIKeyYLDFNMCMDRPBIJ-UHFFFAOYSA-N
XLogP3.43
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile?
The IUPAC name of 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile (CID 10476287) is 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile?
The canonical SMILES for 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile is CC(=O)N1CCN(c2c(-c3ccncc3)c(-c3ccc(F)cc3)c(C#N)n2C)CC1.
What is the InChIKey of 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile?
The InChIKey is YLDFNMCMDRPBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O/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/h3-10H,11-14H2,1-2H3.
What are the key properties of 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile?
5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile has a molecular weight of 403.46 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetylpiperazin-1-yl)-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carbonitrile is sourced from PubChem (CID 10476287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).