4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide

C30H30F3N7O3S — CID 67976199

About 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide

4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide (PubChem CID 67976199) has the molecular formula C30H30F3N7O3S and a molecular weight of 625.68 g/mol. Its IUPAC name is 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide
• PubChem CID: 67976199
• Molecular Formula: C30H30F3N7O3S
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.21
• IUPAC Name: 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC(c5ccccc5)C(F)(F)C4)cnn3-c3ncc(F)cn3)CC2)cc1
• InChI: InChI=1S/C30H30F3N7O3S/c31-23-14-35-29(36-15-23)40-27(22-10-12-38(13-11-22)17-20-6-8-24(9-7-20)44(34,42)43)25(16-37-40)28(41)39-18-26(30(32,33)19-39)21-4-2-1-3-5-21/h1-9,14-16,22,26H,10-13,17-19H2,(H2,34,42,43)
• InChIKey: WIDZYHXZBZWVOZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 127.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

The IUPAC name of 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide (CID 67976199) is 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide.

What is the SMILES notation for 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

The canonical SMILES for 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CN2CCC(c3c(C(=O)N4CC(c5ccccc5)C(F)(F)C4)cnn3-c3ncc(F)cn3)CC2)cc1.

What is the InChIKey of 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

The InChIKey is WIDZYHXZBZWVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O3S/c31-23-14-35-29(36-15-23)40-27(22-10-12-38(13-11-22)17-20-6-8-24(9-7-20)44(34,42)43)25(16-37-40)28(41)39-18-26(30(32,33)19-39)21-4-2-1-3-5-21/h1-9,14-16,22,26H,10-13,17-19H2,(H2,34,42,43).

What are the key properties of 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide?

4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide has a molecular weight of 625.68 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-(3,3-difluoro-4-phenylpyrrolidine-1-carbonyl)-1-(5-fluoropyrimidin-2-yl)pyrazol-5-yl]piperidin-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 67976199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).