[3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone

C21H19Cl2FN4O — CID 167931708

IUPAC[3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2ccc(F)cn2)CCN1C(=O)c1[nH]ccc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H19Cl2FN4O/c1-13-12-27(18-6-5-14(24)11-26-18)9-10-28(13)21(29)20-15(7-8-25-20)19-16(22)3-2-4-17(19)23/h2-8,11,13,25H,9-10,12H2,1H3
InChIKeyXWVGLPKJAHOTOC-UHFFFAOYSA-N
MW433.31 g/mol
LogP4.87
Rot. Bonds3

About [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone

[3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone (PubChem CID 167931708) has the molecular formula C21H19Cl2FN4O and a molecular weight of 433.31 g/mol. Its IUPAC name is [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone
PubChem CID167931708
Molecular FormulaC21H19Cl2FN4O
Molecular Weight433.31 g/mol
Exact Mass432.09
IUPAC Name[3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone
SMILESCC1CN(c2ccc(F)cn2)CCN1C(=O)c1[nH]ccc1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H19Cl2FN4O/c1-13-12-27(18-6-5-14(24)11-26-18)9-10-28(13)21(29)20-15(7-8-25-20)19-16(22)3-2-4-17(19)23/h2-8,11,13,25H,9-10,12H2,1H3
InChIKeyXWVGLPKJAHOTOC-UHFFFAOYSA-N
XLogP4.87
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.31
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carbonyl]pyridine-3-carboxylic acid
CID 166297232
tert-butyl (2S)-4-(5-fluoro-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 134500389
4-(5-fluoro-2-pyridinyl)piperazine-1,2-dicarboxylic acid
CID 174202611
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
2-(4-chloro-3-methylpiperidin-1-yl)-5-fluoropyridine
CID 114682637
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
CID 93296770
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
(3-chlorophenyl)-[(2R)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296822
4-chloro-1-(5-fluoro-2-pyridinyl)azepane
CID 131020139

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone (CID 167931708) is [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone is CC1CN(c2ccc(F)cn2)CCN1C(=O)c1[nH]ccc1-c1c(Cl)cccc1Cl.
What is the InChIKey of [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is XWVGLPKJAHOTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4O/c1-13-12-27(18-6-5-14(24)11-26-18)9-10-28(13)21(29)20-15(7-8-25-20)19-16(22)3-2-4-17(19)23/h2-8,11,13,25H,9-10,12H2,1H3.
What are the key properties of [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone?
[3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 433.31 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dichlorophenyl)-1H-pyrrol-2-yl]-[4-(5-fluoro-2-pyridinyl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 167931708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).