methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate

C23H25FN4O4S — CID 59988435

IUPACmethyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(S(C)(=O)=O)CC2)n1C
InChIInChI=1S/C23H25FN4O4S/c1-26-21(23(29)32-2)19(16-4-6-18(24)7-5-16)20(17-8-10-25-11-9-17)22(26)27-12-14-28(15-13-27)33(3,30)31/h4-11H,12-15H2,1-3H3
InChIKeyKZAKFQMKTVJKIL-UHFFFAOYSA-N
MW472.54 g/mol
LogP2.76
Rot. Bonds5

About methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate

methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate (PubChem CID 59988435) has the molecular formula C23H25FN4O4S and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
PubChem CID59988435
Molecular FormulaC23H25FN4O4S
Molecular Weight472.54 g/mol
Exact Mass472.16
IUPAC Namemethyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(S(C)(=O)=O)CC2)n1C
InChIInChI=1S/C23H25FN4O4S/c1-26-21(23(29)32-2)19(16-4-6-18(24)7-5-16)20(17-8-10-25-11-9-17)22(26)27-12-14-28(15-13-27)33(3,30)31/h4-11H,12-15H2,1-3H3
InChIKeyKZAKFQMKTVJKIL-UHFFFAOYSA-N
XLogP2.76
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-amino-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988420
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 3-(4-fluorophenyl)-1-methyl-5-(2-piperazin-1-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988520
methyl 3-(4-fluorophenyl)-1-methyl-5-octyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 142878861
1-[4-[4-(4-fluorophenyl)-5-methanimidoyl-1-methyl-3-pyridin-4-ylpyrrol-2-yl]piperazin-1-yl]ethanone
CID 89175768
methyl 1-ethyl-3-(4-fluorophenyl)-5-[methyl(2-morpholin-4-ylethyl)amino]-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988510
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
4-(4-fluorophenyl)-1-methyl-2-(4-methylsulfonylpiperazin-1-yl)-3-pyridin-4-yl-2,3-dihydropyrrole-5-carboxylic acid
CID 142878856
methyl 2-(4-fluorophenyl)-1-phenyl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
CID 22335623
ethyl 3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988452
methyl 4-(4-fluorophenyl)pyridine-2-carboxylate
CID 54226711
methyl 4-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dimethylpyrrole-2-carboxylate
CID 53069077

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The IUPAC name of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate (CID 59988435) is methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c(N2CCN(S(C)(=O)=O)CC2)n1C.
What is the InChIKey of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
The InChIKey is KZAKFQMKTVJKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O4S/c1-26-21(23(29)32-2)19(16-4-6-18(24)7-5-16)20(17-8-10-25-11-9-17)22(26)27-12-14-28(15-13-27)33(3,30)31/h4-11H,12-15H2,1-3H3.
What are the key properties of methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate?
methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-1-methyl-5-(4-methylsulfonylpiperazin-1-yl)-4-pyridin-4-ylpyrrole-2-carboxylate is sourced from PubChem (CID 59988435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).