4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one

C27H33FN8O3S — CID 168812753

IUPAC4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2CC(=O)N(C)C2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H33FN8O3S/c1-18-10-24(31-22-6-4-21(28)5-7-22)20(13-29)12-23(18)25-17-36(40(38,39)26-14-30-34(3)32-26)9-8-35(25)16-19-11-27(37)33(2)15-19/h4-7,10,12-14,19,25,29,31H,8-9,11,15-17H2,1-3H3/b29-13+/t19?,25-/m0/s1
InChIKeyIUXCWGMQOUPJKQ-IXURFMCMSA-N
MW568.68 g/mol
LogP2.53
Rot. Bonds8

About 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one

4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one (PubChem CID 168812753) has the molecular formula C27H33FN8O3S and a molecular weight of 568.68 g/mol. Its IUPAC name is 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one
PubChem CID168812753
Molecular FormulaC27H33FN8O3S
Molecular Weight568.68 g/mol
Exact Mass568.24
IUPAC Name4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2CC(=O)N(C)C2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H33FN8O3S/c1-18-10-24(31-22-6-4-21(28)5-7-22)20(13-29)12-23(18)25-17-36(40(38,39)26-14-30-34(3)32-26)9-8-35(25)16-19-11-27(37)33(2)15-19/h4-7,10,12-14,19,25,29,31H,8-9,11,15-17H2,1-3H3/b29-13+/t19?,25-/m0/s1
InChIKeyIUXCWGMQOUPJKQ-IXURFMCMSA-N
XLogP2.53
TPSA127.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.68
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one?
The IUPAC name of 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one (CID 168812753) is 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(C)n3)CCN2CC2CC(=O)N(C)C2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one?
The InChIKey is IUXCWGMQOUPJKQ-IXURFMCMSA-N. The full InChI is InChI=1S/C27H33FN8O3S/c1-18-10-24(31-22-6-4-21(28)5-7-22)20(13-29)12-23(18)25-17-36(40(38,39)26-14-30-34(3)32-26)9-8-35(25)16-19-11-27(37)33(2)15-19/h4-7,10,12-14,19,25,29,31H,8-9,11,15-17H2,1-3H3/b29-13+/t19?,25-/m0/s1.
What are the key properties of 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one?
4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 568.68 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 168812753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).