5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide

C23H24FN5O3S — CID 24962645

IUPAC5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccc(F)cc4)c3)cc2C(N)=O)CC1
InChIInChI=1S/C23H24FN5O3S/c1-33(31,32)29-12-10-28(11-13-29)23-20(22(25)30)15-21(27-23)17-8-9-26-19(14-17)7-4-16-2-5-18(24)6-3-16/h2-9,14-15,27H,10-13H2,1H3,(H2,25,30)/b7-4+
InChIKeyXYTRXUMFXYHRRY-QPJJXVBHSA-N
MW469.54 g/mol
LogP2.57
Rot. Bonds6

About 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide

5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide (PubChem CID 24962645) has the molecular formula C23H24FN5O3S and a molecular weight of 469.54 g/mol. Its IUPAC name is 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide
PubChem CID24962645
Molecular FormulaC23H24FN5O3S
Molecular Weight469.54 g/mol
Exact Mass469.16
IUPAC Name5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide
SMILESCS(=O)(=O)N1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccc(F)cc4)c3)cc2C(N)=O)CC1
InChIInChI=1S/C23H24FN5O3S/c1-33(31,32)29-12-10-28(11-13-29)23-20(22(25)30)15-21(27-23)17-8-9-26-19(14-17)7-4-16-2-5-18(24)6-3-16/h2-9,14-15,27H,10-13H2,1H3,(H2,25,30)/b7-4+
InChIKeyXYTRXUMFXYHRRY-QPJJXVBHSA-N
XLogP2.57
TPSA112.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.54
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide (CID 24962645) is 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide is CS(=O)(=O)N1CCN(c2[nH]c(-c3ccnc(/C=C/c4ccc(F)cc4)c3)cc2C(N)=O)CC1.
What is the InChIKey of 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide?
The InChIKey is XYTRXUMFXYHRRY-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H24FN5O3S/c1-33(31,32)29-12-10-28(11-13-29)23-20(22(25)30)15-21(27-23)17-8-9-26-19(14-17)7-4-16-2-5-18(24)6-3-16/h2-9,14-15,27H,10-13H2,1H3,(H2,25,30)/b7-4+.
What are the key properties of 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide?
5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide has a molecular weight of 469.54 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(E)-2-(4-fluorophenyl)ethenyl]-4-pyridinyl]-2-(4-methylsulfonylpiperazin-1-yl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 24962645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).