2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide

C39H34F7N7O4S — CID 123189690

About 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide

2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 123189690) has the molecular formula C39H34F7N7O4S and a molecular weight of 829.80 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 123189690
• Molecular Formula: C39H34F7N7O4S
• Molecular Weight: 829.80 g/mol
• Exact Mass: 829.23
• IUPAC Name: 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide
• SMILES: C#CC1C(C)c2c(C(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(F)c4c(NS(C)(=O)=O)nn(C)c34)c2C1(F)F
• InChI: InChI=1S/C39H34F7N7O4S/c1-7-26-19(2)30-33(36(43)44)49-53(35(30)39(26,45)46)18-29(54)48-28(16-20-14-21(40)17-22(41)15-20)32-24(9-8-23(47-32)12-13-38(3,4)55)25-10-11-27(42)31-34(25)52(5)50-37(31)51-58(6,56)57/h1,8-11,14-15,17,19,26,28,36,55H,16,18H2,2-6H3,(H,48,54)(H,50,51)
• InChIKey: LJPVEFZSBCAMSD-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.80
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide (CID 123189690) is 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide is C#CC1C(C)c2c(C(F)F)nn(CC(=O)NC(Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(F)c4c(NS(C)(=O)=O)nn(C)c34)c2C1(F)F.

What is the InChIKey of 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is LJPVEFZSBCAMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34F7N7O4S/c1-7-26-19(2)30-33(36(43)44)49-53(35(30)39(26,45)46)18-29(54)48-28(16-20-14-21(40)17-22(41)15-20)32-24(9-8-23(47-32)12-13-38(3,4)55)25-10-11-27(42)31-34(25)52(5)50-37(31)51-58(6,56)57/h1,8-11,14-15,17,19,26,28,36,55H,16,18H2,2-6H3,(H,48,54)(H,50,51).

What are the key properties of 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide?

2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 829.80 g/mol, XLogP of 6.24, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(difluoromethyl)-5-ethynyl-6,6-difluoro-4-methyl-4,5-dihydrocyclopenta[d]pyrazol-1-yl]-N-[2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 123189690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).