4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide

C19H29F2N5O2S — CID 109450491

IUPAC4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\C[C@H]1CCCN1S(C)(=O)=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H29F2N5O2S/c1-3-22-19(23-14-16-5-4-8-26(16)29(2,27)28)25-11-9-24(10-12-25)18-13-15(20)6-7-17(18)21/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyGMWZMLORCOCEQS-MRXNPFEDSA-N
MW429.54 g/mol
LogP1.48
Rot. Bonds5

About 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide

4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide (PubChem CID 109450491) has the molecular formula C19H29F2N5O2S and a molecular weight of 429.54 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
PubChem CID109450491
Molecular FormulaC19H29F2N5O2S
Molecular Weight429.54 g/mol
Exact Mass429.20
IUPAC Name4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\C[C@H]1CCCN1S(C)(=O)=O)N1CCN(c2cc(F)ccc2F)CC1
InChIInChI=1S/C19H29F2N5O2S/c1-3-22-19(23-14-16-5-4-8-26(16)29(2,27)28)25-11-9-24(10-12-25)18-13-15(20)6-7-17(18)21/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyGMWZMLORCOCEQS-MRXNPFEDSA-N
XLogP1.48
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2,5-difluorophenyl)-N-ethyl-N'-(2-methylsulfonylethyl)piperazine-1-carboximidamide
CID 109450547
4-(2,5-difluorophenyl)-N'-[(1,4-dimethylpiperazin-2-yl)methyl]-N-ethylpiperazine-1-carboximidamide
CID 109450715
4-(2,5-difluorophenyl)-N-ethyl-N'-[(1-methylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 109451237
4-(2,5-difluorophenyl)-N-ethyl-N'-prop-2-ynylpiperazine-1-carboximidamide
CID 109451231
4-(2,5-difluorophenyl)-N-ethyl-N'-(4-pyrrolidin-1-ylbutyl)piperazine-1-carboximidamide
CID 109451249
4-(2,5-difluorophenyl)-N-ethyl-N'-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 109450696
4-(2,5-difluorophenyl)-N'-methyl-N-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 109451118
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]piperazine-1-carboximidamide
CID 109451205
4-(2,5-difluorophenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 109450545
4-(2,5-difluorophenyl)-N-ethyl-N'-(1H-pyrazol-5-ylmethyl)piperazine-1-carboximidamide
CID 109451521
4-(4-fluorophenyl)-N'-[(1-methylsulfonylpiperidin-2-yl)methyl]piperazine-1-carboximidamide
CID 120973595
N'-(2-benzylsulfinylethyl)-4-(2,5-difluorophenyl)-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 109451216

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide (CID 109450491) is 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide is CCN/C(=N\C[C@H]1CCCN1S(C)(=O)=O)N1CCN(c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide?
The InChIKey is GMWZMLORCOCEQS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H29F2N5O2S/c1-3-22-19(23-14-16-5-4-8-26(16)29(2,27)28)25-11-9-24(10-12-25)18-13-15(20)6-7-17(18)21/h6-7,13,16H,3-5,8-12,14H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide?
4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide has a molecular weight of 429.54 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-N-ethyl-N'-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 109450491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).