4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

C27H35FN6O2S — CID 168812774

IUPAC4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(CC)c3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H35FN6O2S/c1-5-33-17-24(15-30-33)37(35,36)34-11-10-32(16-19(2)3)27(18-34)25-13-21(14-29)26(12-20(25)4)31-23-8-6-22(28)7-9-23/h6-9,12-15,17,19,27,29,31H,5,10-11,16,18H2,1-4H3/b29-14+/t27-/m0/s1
InChIKeyNHWGIXCWCHEOQN-USRQNWFCSA-N
MW526.68 g/mol
LogP4.80
Rot. Bonds9

About 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline

4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (PubChem CID 168812774) has the molecular formula C27H35FN6O2S and a molecular weight of 526.68 g/mol. Its IUPAC name is 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.

Molecular Properties

Compound Name4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
PubChem CID168812774
Molecular FormulaC27H35FN6O2S
Molecular Weight526.68 g/mol
Exact Mass526.25
IUPAC Name4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
SMILES[H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(CC)c3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C27H35FN6O2S/c1-5-33-17-24(15-30-33)37(35,36)34-11-10-32(16-19(2)3)27(18-34)25-13-21(14-29)26(12-20(25)4)31-23-8-6-22(28)7-9-23/h6-9,12-15,17,19,27,29,31H,5,10-11,16,18H2,1-4H3/b29-14+/t27-/m0/s1
InChIKeyNHWGIXCWCHEOQN-USRQNWFCSA-N
XLogP4.80
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.68
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline 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)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The IUPAC name of 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline (CID 168812774) is 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline.
What is the SMILES notation for 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The canonical SMILES for 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is [H]/N=C/c1cc([C@@H]2CN(S(=O)(=O)c3cnn(CC)c3)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
The InChIKey is NHWGIXCWCHEOQN-USRQNWFCSA-N. The full InChI is InChI=1S/C27H35FN6O2S/c1-5-33-17-24(15-30-33)37(35,36)34-11-10-32(16-19(2)3)27(18-34)25-13-21(14-29)26(12-20(25)4)31-23-8-6-22(28)7-9-23/h6-9,12-15,17,19,27,29,31H,5,10-11,16,18H2,1-4H3/b29-14+/t27-/m0/s1.
What are the key properties of 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline?
4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline has a molecular weight of 526.68 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline is sourced from PubChem (CID 168812774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).