4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide

C61H60F6N13O6S2+ — CID 123768685

About 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide

4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide (PubChem CID 123768685) has the molecular formula C61H60F6N13O6S2+ and a molecular weight of 1249.36 g/mol. Its IUPAC name is 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide
• PubChem CID: 123768685
• Molecular Formula: C61H60F6N13O6S2+
• Molecular Weight: 1249.36 g/mol
• Exact Mass: 1248.41
• IUPAC Name: 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide
• SMILES: CS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccc(F)cc5)C4)cnn3-c3ncc(F)c[n+]3-c3cc(S(N)(=O)=O)ccc3CN3CCC(c4c(C(=O)N5CC(c6ccc(F)cc6)C(F)(F)C5)cnn4-c4ncc(F)cn4)CC3)CC2)cc1
• InChI: InChI=1S/C61H60F6N13O6S2/c1-87(83,84)49-13-2-38(3-14-49)32-74-21-16-42(17-22-74)56-52(57(81)76-25-20-43(34-76)39-4-9-45(62)10-5-39)31-73-80(56)60-71-29-48(65)35-78(60)54-26-50(88(68,85)86)15-8-44(54)33-75-23-18-41(19-24-75)55-51(30-72-79(55)59-69-27-47(64)28-70-59)58(82)77-36-53(61(66,67)37-77)40-6-11-46(63)12-7-40/h2-15,26-31,35,41-43,53H,16-25,32-34,36-37H2,1H3,(H2,68,85,86)/q+1
• InChIKey: ZIGPVQWIYHOSRW-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 219.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.36
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide?

The IUPAC name of 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide (CID 123768685) is 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide?

The canonical SMILES for 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide is CS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CCC(c5ccc(F)cc5)C4)cnn3-c3ncc(F)c[n+]3-c3cc(S(N)(=O)=O)ccc3CN3CCC(c4c(C(=O)N5CC(c6ccc(F)cc6)C(F)(F)C5)cnn4-c4ncc(F)cn4)CC3)CC2)cc1.

What is the InChIKey of 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide?

The InChIKey is ZIGPVQWIYHOSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H60F6N13O6S2/c1-87(83,84)49-13-2-38(3-14-49)32-74-21-16-42(17-22-74)56-52(57(81)76-25-20-43(34-76)39-4-9-45(62)10-5-39)31-73-80(56)60-71-29-48(65)35-78(60)54-26-50(88(68,85)86)15-8-44(54)33-75-23-18-41(19-24-75)55-51(30-72-79(55)59-69-27-47(64)28-70-59)58(82)77-36-53(61(66,67)37-77)40-6-11-46(63)12-7-40/h2-15,26-31,35,41-43,53H,16-25,32-34,36-37H2,1H3,(H2,68,85,86)/q+1.

What are the key properties of 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide?

4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide has a molecular weight of 1249.36 g/mol, XLogP of 7.39, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[3,3-difluoro-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]-3-[5-fluoro-2-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pyrazol-1-yl]pyrimidin-1-ium-1-yl]benzenesulfonamide is sourced from PubChem (CID 123768685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).