(4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one

C41H34ClF6N5O4S — CID 158342049

About (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one

(4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one (PubChem CID 158342049) has the molecular formula C41H34ClF6N5O4S and a molecular weight of 842.26 g/mol. Its IUPAC name is (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one
• PubChem CID: 158342049
• Molecular Formula: C41H34ClF6N5O4S
• Molecular Weight: 842.26 g/mol
• Exact Mass: 841.19
• IUPAC Name: (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one
• SMILES: C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#C[C@@H]4COC(=O)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12
• InChI: InChI=1S/C41H34ClF6N5O4S/c1-52-38-28(8-9-31(42)35(38)32(50-52)19-58(2,3)56)27-7-6-25(5-4-20-13-33(55)57-18-20)49-36(27)22(10-21-11-23(43)15-24(44)12-21)14-26(54)17-53-39-34(37(51-53)40(45)46)29-16-30(29)41(39,47)48/h6-9,11-12,15,20,22,29-30,40H,2,10,13-14,16-19H2,1,3H3/t20-,22+,29-,30+,58?/m0/s1
• InChIKey: FUWWRLSCJMZXKE-XNMXMWDESA-N
• XLogP: 7.66
• TPSA: 108.97 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.26
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one?

The IUPAC name of (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one (CID 158342049) is (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one.

What is the SMILES notation for (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one?

The canonical SMILES for (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one is C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#C[C@@H]4COC(=O)C4)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12.

What is the InChIKey of (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one?

The InChIKey is FUWWRLSCJMZXKE-XNMXMWDESA-N. The full InChI is InChI=1S/C41H34ClF6N5O4S/c1-52-38-28(8-9-31(42)35(38)32(50-52)19-58(2,3)56)27-7-6-25(5-4-20-13-33(55)57-18-20)49-36(27)22(10-21-11-23(43)15-24(44)12-21)14-26(54)17-53-39-34(37(51-53)40(45)46)29-16-30(29)41(39,47)48/h6-9,11-12,15,20,22,29-30,40H,2,10,13-14,16-19H2,1,3H3/t20-,22+,29-,30+,58?/m0/s1.

What are the key properties of (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one?

(4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one has a molecular weight of 842.26 g/mol, XLogP of 7.66, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[2-[5-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]oxolan-2-one is sourced from PubChem (CID 158342049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).