3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one

C42H36ClF7N6O5S — CID 159082904

About 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one

3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one (PubChem CID 159082904) has the molecular formula C42H36ClF7N6O5S and a molecular weight of 905.29 g/mol. Its IUPAC name is 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one
• PubChem CID: 159082904
• Molecular Formula: C42H36ClF7N6O5S
• Molecular Weight: 905.29 g/mol
• Exact Mass: 904.20
• IUPAC Name: 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one
• SMILES: Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)N4CCOC4=O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C42H36ClF7N6O5S/c1-40(2,55-11-12-61-39(55)58)10-9-25-5-6-27(28-7-8-31(43)34-32(20-62(4,59)60)52-54(3)36(28)34)35(51-25)22(13-21-14-23(44)17-24(45)15-21)16-26(57)19-56-38-33(37(53-56)42(48,49)50)29-18-30(29)41(38,46)47/h5-8,14-15,17,22,29-30H,11-13,16,18-20H2,1-4H3/t22-,29+,30-/m1/s1
• InChIKey: MLCIRWHBWZUSAT-ZDERHKTGSA-N
• XLogP: 8.10
• TPSA: 129.28 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.29
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one (CID 159082904) is 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one is Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)N4CCOC4=O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one?

The InChIKey is MLCIRWHBWZUSAT-ZDERHKTGSA-N. The full InChI is InChI=1S/C42H36ClF7N6O5S/c1-40(2,55-11-12-61-39(55)58)10-9-25-5-6-27(28-7-8-31(43)34-32(20-62(4,59)60)52-54(3)36(28)34)35(51-25)22(13-21-14-23(44)17-24(45)15-21)16-26(57)19-56-38-33(37(53-56)42(48,49)50)29-18-30(29)41(38,46)47/h5-8,14-15,17,22,29-30H,11-13,16,18-20H2,1-4H3/t22-,29+,30-/m1/s1.

What are the key properties of 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one?

3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 905.29 g/mol, XLogP of 8.10, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]-2-methylbut-3-yn-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 159082904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).