4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid

C22H25FN4O4S — CID 142878856

IUPAC4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid
SMILESCN1C(C(=O)O)=C(c2ccc(F)cc2)C(c2ccncc2)C1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C22H25FN4O4S/c1-25-20(22(28)29)18(15-3-5-17(23)6-4-15)19(16-7-9-24-10-8-16)21(25)26-11-13-27(14-12-26)32(2,30)31/h3-10,19,21H,11-14H2,1-2H3,(H,28,29)
InChIKeyQLMOAFPIHHQXTK-UHFFFAOYSA-N
MW460.53 g/mol
LogP1.65
Rot. Bonds5

About 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid

4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid (PubChem CID 142878856) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid
PubChem CID142878856
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid
SMILESCN1C(C(=O)O)=C(c2ccc(F)cc2)C(c2ccncc2)C1N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C22H25FN4O4S/c1-25-20(22(28)29)18(15-3-5-17(23)6-4-15)19(16-7-9-24-10-8-16)21(25)26-11-13-27(14-12-26)32(2,30)31/h3-10,19,21H,11-14H2,1-2H3,(H,28,29)
InChIKeyQLMOAFPIHHQXTK-UHFFFAOYSA-N
XLogP1.65
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid with MolForge

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Related Compounds

methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988435
1-(azetidin-3-yl)-4-methylsulfonylpiperazine;bis(2,2,2-trifluoroacetic acid)
CID 21197669
[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 171133345
(3R,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-1-methylsulfonylpiperidine-3-carboxylic acid
CID 169412730
4-[4-(4-fluorophenyl)imidazol-1-yl]-1-methylsulfonylpiperidine
CID 155674763
(5R,6R)-5-(4-fluorophenyl)-4-methyl-6-(4-methylsulfonylpiperazine-1-carbonyl)morpholin-3-one
CID 97457467
(4S)-N-(1-methylsulfonylpiperidin-4-yl)-3-pyridin-4-yl-7-oxabicyclo[2.2.1]hept-2-ene-2-carboxamide
CID 153011471
6-(4-fluorophenyl)-2-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]pyridazin-3-one
CID 121051551
(3-hydroxy-4-pyridinyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 80706680
1-(4-fluorophenyl)sulfonyl-4-(3-methylcyclohexyl)piperazine;oxalic acid
CID 90483648
[2-(3-fluorophenyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-4-yl)methanone;hydrochloride
CID 120737317
1-(1-methylsulfonylpiperidin-4-yl)-3-(pyridin-4-ylmethyl)urea
CID 110706203

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid (CID 142878856) is 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid is CN1C(C(=O)O)=C(c2ccc(F)cc2)C(c2ccncc2)C1N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid?
The InChIKey is QLMOAFPIHHQXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-25-20(22(28)29)18(15-3-5-17(23)6-4-15)19(16-7-9-24-10-8-16)21(25)26-11-13-27(14-12-26)32(2,30)31/h3-10,19,21H,11-14H2,1-2H3,(H,28,29).
What are the key properties of 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid?
4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid is sourced from PubChem (CID 142878856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).