1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine

C25H32FN7O2S — CID 123952478

IUPAC1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
SMILESCC(c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(N3CCNCC3)cn2)CC1
InChIInChI=1S/C25H32FN7O2S/c1-20(21-2-4-22(26)5-3-21)33-19-28-16-24(33)18-30-12-14-32(15-13-30)36(34,35)25-7-6-23(17-29-25)31-10-8-27-9-11-31/h2-7,16-17,19-20,27H,8-15,18H2,1H3
InChIKeyAIIUVGUXQNGMLL-UHFFFAOYSA-N
MW513.64 g/mol
LogP1.94
Rot. Bonds7

About 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine

1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine (PubChem CID 123952478) has the molecular formula C25H32FN7O2S and a molecular weight of 513.64 g/mol. Its IUPAC name is 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
PubChem CID123952478
Molecular FormulaC25H32FN7O2S
Molecular Weight513.64 g/mol
Exact Mass513.23
IUPAC Name1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine
SMILESCC(c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(N3CCNCC3)cn2)CC1
InChIInChI=1S/C25H32FN7O2S/c1-20(21-2-4-22(26)5-3-21)33-19-28-16-24(33)18-30-12-14-32(15-13-30)36(34,35)25-7-6-23(17-29-25)31-10-8-27-9-11-31/h2-7,16-17,19-20,27H,8-15,18H2,1H3
InChIKeyAIIUVGUXQNGMLL-UHFFFAOYSA-N
XLogP1.94
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.64
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine with MolForge

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Related Compounds

pan-RAF Inhibitor XP-102
CID 60152613
VK-19911
CID 9797240
4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]methyl]-N,N-dimethylpiperidine-1-carboxamide
CID 17758541
N-Methyl-3-(1-methyl-1H-imidazol-4-yl)-4-((4-(trifluoromethyl)phenyl)amino)benzenesulfonamide
CID 137534047
N-{6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}-N-(pyridin-2-ylmethyl)pyridine-2-sulfonamide
CID 11271978
N-[2-(2-fluorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483308
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[4-(2-pyridyl)piperazin-1-yl]benzenesulfonamide
CID 483310
N-(cyclohexylmethyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483311
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 483315
4-[[[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-pyridin-2-ylsulfonylamino]methyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 17758542
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[(1-methylsulfonylpiperidin-4-yl)methyl]pyridine-2-sulfonamide
CID 17758657
N-[6-cyano-1-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-quinolin-3-yl]-N-[(1-ethylsulfonylpiperidin-4-yl)methyl]pyridine-2-sulfonamide
CID 17758784

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
The IUPAC name of 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine (CID 123952478) is 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine.
What is the SMILES notation for 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
The canonical SMILES for 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine is CC(c1ccc(F)cc1)n1cncc1CN1CCN(S(=O)(=O)c2ccc(N3CCNCC3)cn2)CC1.
What is the InChIKey of 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
The InChIKey is AIIUVGUXQNGMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN7O2S/c1-20(21-2-4-22(26)5-3-21)33-19-28-16-24(33)18-30-12-14-32(15-13-30)36(34,35)25-7-6-23(17-29-25)31-10-8-27-9-11-31/h2-7,16-17,19-20,27H,8-15,18H2,1H3.
What are the key properties of 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine?
1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine has a molecular weight of 513.64 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[1-(4-fluorophenyl)ethyl]imidazol-4-yl]methyl]-4-[(5-piperazin-1-yl-2-pyridinyl)sulfonyl]piperazine is sourced from PubChem (CID 123952478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).