N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

C39H36ClF7N8O3S — CID 146747643

About N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (PubChem CID 146747643) has the molecular formula C39H36ClF7N8O3S and a molecular weight of 865.28 g/mol. Its IUPAC name is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• PubChem CID: 146747643
• Molecular Formula: C39H36ClF7N8O3S
• Molecular Weight: 865.28 g/mol
• Exact Mass: 864.22
• IUPAC Name: N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide
• SMILES: C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC4CCCNC4)ccc3-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c2C1(F)F
• InChI: InChI=1S/C39H36ClF7N8O3S/c1-20-13-28-35(39(45,46)47)51-55(36(28)38(20,43)44)19-31(56)50-30(16-22-14-23(41)17-24(42)15-22)33-26(9-8-25(49-33)7-6-21-5-4-12-48-18-21)27-10-11-29(40)32-34(27)54(2)52-37(32)53-59(3,57)58/h8-11,14-15,17,20-21,30,48H,4-5,12-13,16,18-19H2,1-3H3,(H,50,56)(H,52,53)/t20-,21?,30+/m1/s1
• InChIKey: RMHYZAFDFRQFNW-PYFGREOTSA-N
• XLogP: 6.89
• TPSA: 135.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.28
LogP ≤ 5	6.89
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 N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide (CID 146747643) is N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is C[C@@H]1Cc2c(C(F)(F)F)nn(CC(=O)N[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC4CCCNC4)ccc3-c3ccc(Cl)c4c(NS(C)(=O)=O)nn(C)c34)c2C1(F)F.

What is the InChIKey of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

The InChIKey is RMHYZAFDFRQFNW-PYFGREOTSA-N. The full InChI is InChI=1S/C39H36ClF7N8O3S/c1-20-13-28-35(39(45,46)47)51-55(36(28)38(20,43)44)19-31(56)50-30(16-22-14-23(41)17-24(42)15-22)33-26(9-8-25(49-33)7-6-21-5-4-12-48-18-21)27-10-11-29(40)32-34(27)54(2)52-37(32)53-59(3,57)58/h8-11,14-15,17,20-21,30,48H,4-5,12-13,16,18-19H2,1-3H3,(H,50,56)(H,52,53)/t20-,21?,30+/m1/s1.

What are the key properties of N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide?

N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide has a molecular weight of 865.28 g/mol, XLogP of 6.89, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(2-piperidin-3-ylethynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[(5R)-6,6-difluoro-5-methyl-3-(trifluoromethyl)-4,5-dihydrocyclopenta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 146747643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).