2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide

C50H44F5N5O5S3 — CID 158867236

About 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide

2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 158867236) has the molecular formula C50H44F5N5O5S3 and a molecular weight of 986.12 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

• Compound Name: 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide
• PubChem CID: 158867236
• Molecular Formula: C50H44F5N5O5S3
• Molecular Weight: 986.12 g/mol
• Exact Mass: 985.24
• IUPAC Name: 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide
• SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C)cc4)cc32)c1F.Cc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)n1
• InChI: InChI=1S/C25H22F3N3O2S2.C25H22F2N2O3S/c1-14-29-12-11-19(30-14)22-21(31-24(34-22)25(2,3)4)16-8-5-7-15(20(16)28)13-35(32,33)23-17(26)9-6-10-18(23)27;1-3-12-33(31,32)29-22-11-9-20(26)23(24(22)27)25(30)18-8-10-21-19(18)13-17(14-28-21)16-6-4-15(2)5-7-16/h5-12H,13H2,1-4H3;4-9,11,13-14,29H,3,10,12H2,1-2H3
• InChIKey: JBJUNAMFQLWSSN-UHFFFAOYSA-N
• XLogP: 11.57
• TPSA: 148.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.12
LogP ≤ 5	11.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide?

The IUPAC name of 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide (CID 158867236) is 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide.

What is the SMILES notation for 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide?

The canonical SMILES for 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(F)c(C(=O)C2=CCc3ncc(-c4ccc(C)cc4)cc32)c1F.Cc1nccc(-c2sc(C(C)(C)C)nc2-c2cccc(CS(=O)(=O)c3c(F)cccc3F)c2F)n1.

What is the InChIKey of 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide?

The InChIKey is JBJUNAMFQLWSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2S2.C25H22F2N2O3S/c1-14-29-12-11-19(30-14)22-21(31-24(34-22)25(2,3)4)16-8-5-7-15(20(16)28)13-35(32,33)23-17(26)9-6-10-18(23)27;1-3-12-33(31,32)29-22-11-9-20(26)23(24(22)27)25(30)18-8-10-21-19(18)13-17(14-28-21)16-6-4-15(2)5-7-16/h5-12H,13H2,1-4H3;4-9,11,13-14,29H,3,10,12H2,1-2H3.

What are the key properties of 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide?

2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 986.12 g/mol, XLogP of 11.57, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-4-[3-[(2,6-difluorophenyl)sulfonylmethyl]-2-fluorophenyl]-5-(2-methylpyrimidin-4-yl)-1,3-thiazole;N-[2,4-difluoro-3-[3-(4-methylphenyl)-7H-cyclopenta[b]pyridine-5-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 158867236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).