(4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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

C₄₀H₃₂F₉N₅O₄S — CID 147467295

About (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 147467295) has the molecular formula C₄₀H₃₂F₉N₅O₄S and a molecular weight of 849.78 g/mol. Its IUPAC name is (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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: 147467295
• Molecular Formula: C₄₀H₃₂F₉N₅O₄S
• Molecular Weight: 849.78 g/mol
• Exact Mass: 849.20
• IUPAC Name: (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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: Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)CC(F)(F)C4)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/C40H32F9N5O4S/c1-53-34-27(4-3-5-28(34)31(51-53)17-59(2,57)58)26-7-6-24(8-9-37(56)18-38(43,44)19-37)50-33(26)21(10-20-11-22(41)14-23(42)12-20)13-25(55)16-54-36-32(35(52-54)40(47,48)49)29-15-30(29)39(36,45)46/h3-7,11-12,14,21,29-30,56H,10,13,15-19H2,1-2H3/t21-,29+,30-/m1/s1
• InChIKey: FBBLICCWHVMKQU-HAQLSYKPSA-N
• XLogP: 7.38
• TPSA: 119.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.78
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
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 (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 147467295) is (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)CC(F)(F)C4)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 (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 FBBLICCWHVMKQU-HAQLSYKPSA-N. The full InChI is InChI=1S/C40H32F9N5O4S/c1-53-34-27(4-3-5-28(34)31(51-53)17-59(2,57)58)26-7-6-24(8-9-37(56)18-38(43,44)19-37)50-33(26)21(10-20-11-22(41)14-23(42)12-20)13-25(55)16-54-36-32(35(52-54)40(47,48)49)29-15-30(29)39(36,45)46/h3-7,11-12,14,21,29-30,56H,10,13,15-19H2,1-2H3/t21-,29+,30-/m1/s1.

What are the key properties of (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 849.78 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[6-[2-(3,3-difluoro-1-hydroxycyclobutyl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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 147467295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 147467295 — identifiers, structure, computed properties (public domain)

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