(4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

C₄₁H₃₆F₇N₅O₅S — CID 148614555

About (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

(4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 148614555) has the molecular formula C₄₁H₃₆F₇N₅O₅S and a molecular weight of 843.82 g/mol. Its IUPAC name is (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 148614555
• Molecular Formula: C₄₁H₃₆F₇N₅O₅S
• Molecular Weight: 843.82 g/mol
• Exact Mass: 843.23
• IUPAC Name: (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
• SMILES: Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)CCOCC4)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/C41H36F7N5O5S/c1-52-36-29(4-3-5-30(36)33(50-52)21-59(2,56)57)28-7-6-26(8-9-39(55)10-12-58-13-11-39)49-35(28)23(14-22-15-24(42)18-25(43)16-22)17-27(54)20-53-38-34(37(51-53)41(46,47)48)31-19-32(31)40(38,44)45/h3-7,15-16,18,23,31-32,55H,10-14,17,19-21H2,1-2H3/t23-,31+,32-/m1/s1
• InChIKey: NFAPMZWVVWINQX-LYGOBDSISA-N
• XLogP: 6.76
• TPSA: 129.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.82
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
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 (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 148614555) is (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is Cn1nc(CS(C)(=O)=O)c2cccc(-c3ccc(C#CC4(O)CCOCC4)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)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is NFAPMZWVVWINQX-LYGOBDSISA-N. The full InChI is InChI=1S/C41H36F7N5O5S/c1-52-36-29(4-3-5-30(36)33(50-52)21-59(2,56)57)28-7-6-26(8-9-39(55)10-12-58-13-11-39)49-35(28)23(14-22-15-24(42)18-25(43)16-22)17-27(54)20-53-38-34(37(51-53)41(46,47)48)31-19-32(31)40(38,44)45/h3-7,15-16,18,23,31-32,55H,10-14,17,19-21H2,1-2H3/t23-,31+,32-/m1/s1.

What are the key properties of (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?

(4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 843.82 g/mol, XLogP of 6.76, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-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]-4-[6-[2-(4-hydroxyoxan-4-yl)ethynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 148614555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148614555 — identifiers, structure, computed properties (public domain)

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