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

C43H39ClF7N5O5S — CID 159676376

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

(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (PubChem CID 159676376) has the molecular formula C43H39ClF7N5O5S and a molecular weight of 906.32 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• PubChem CID: 159676376
• Molecular Formula: C43H39ClF7N5O5S
• Molecular Weight: 906.32 g/mol
• Exact Mass: 905.22
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• SMILES: C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)COC(C)(C)OC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12
• InChI: InChI=1S/C43H39ClF7N5O5S/c1-40(2)60-20-41(58,21-61-40)11-10-26-6-7-28(29-8-9-32(44)35-33(19-62(4,5)59)53-55(3)37(29)35)36(52-26)23(12-22-13-24(45)16-25(46)14-22)15-27(57)18-56-39-34(38(54-56)43(49,50)51)30-17-31(30)42(39,47)48/h6-9,13-14,16,23,30-31,58H,4,12,15,17-21H2,1-3,5H3/t23-,30+,31-,62?/m1/s1
• InChIKey: KRGJKDBQGXDSNQ-XWLURLFWSA-N
• XLogP: 7.69
• TPSA: 121.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.32
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 159676376) is (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one.

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

The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is C=S(C)(=O)Cc1nn(C)c2c(-c3ccc(C#CC4(O)COC(C)(C)OC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(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-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one?

The InChIKey is KRGJKDBQGXDSNQ-XWLURLFWSA-N. The full InChI is InChI=1S/C43H39ClF7N5O5S/c1-40(2)60-20-41(58,21-61-40)11-10-26-6-7-28(29-8-9-32(44)35-33(19-62(4,5)59)53-55(3)37(29)35)36(52-26)23(12-22-13-24(45)16-25(46)14-22)15-27(57)18-56-39-34(38(54-56)43(49,50)51)30-17-31(30)42(39,47)48/h6-9,13-14,16,23,30-31,58H,4,12,15,17-21H2,1-3,5H3/t23-,30+,31-,62?/m1/s1.

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

(4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one has a molecular weight of 906.32 g/mol, XLogP of 7.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-chloro-1-methyl-3-[(methyl-methylidene-oxo-λ6-sulfanyl)methyl]indazol-7-yl]-6-[2-(5-hydroxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is sourced from PubChem (CID 159676376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).