N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide

C38H36ClF4N7O4S — CID 123439305

About N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide (PubChem CID 123439305) has the molecular formula C38H36ClF4N7O4S and a molecular weight of 798.26 g/mol. Its IUPAC name is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide.

Molecular Properties

• Compound Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide
• PubChem CID: 123439305
• Molecular Formula: C38H36ClF4N7O4S
• Molecular Weight: 798.26 g/mol
• Exact Mass: 797.22
• IUPAC Name: N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide
• SMILES: CCc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1C1CC1C2(F)F
• InChI: InChI=1S/C38H36ClF4N7O4S/c1-6-28-31-25-17-26(25)38(42,43)35(31)50(46-28)18-30(51)45-29(15-19-13-20(40)16-21(41)14-19)33-23(8-7-22(44-33)11-12-37(2,3)52)24-9-10-27(39)32-34(24)49(4)47-36(32)48-55(5,53)54/h7-10,13-14,16,25-26,29,52H,6,15,17-18H2,1-5H3,(H,45,51)(H,47,48)
• InChIKey: GJXPZJJVHOFCJL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 144.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.26
LogP ≤ 5	6.13
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-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide?

The IUPAC name of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide (CID 123439305) is N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide.

What is the SMILES notation for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide?

The canonical SMILES for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide is CCc1nn(CC(=O)NC(Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(C)c23)c2c1C1CC1C2(F)F.

What is the InChIKey of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide?

The InChIKey is GJXPZJJVHOFCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36ClF4N7O4S/c1-6-28-31-25-17-26(25)38(42,43)35(31)50(46-28)18-30(51)45-29(15-19-13-20(40)16-21(41)14-19)33-23(8-7-22(44-33)11-12-37(2,3)52)24-9-10-27(39)32-34(24)49(4)47-36(32)48-55(5,53)54/h7-10,13-14,16,25-26,29,52H,6,15,17-18H2,1-5H3,(H,45,51)(H,47,48).

What are the key properties of N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide?

N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide has a molecular weight of 798.26 g/mol, XLogP of 6.13, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(9-ethyl-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl)acetamide is sourced from PubChem (CID 123439305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).