(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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one

C42H36F7N7O4S — CID 148994378

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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 148994378) has the molecular formula C42H36F7N7O4S and a molecular weight of 867.85 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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 148994378
• Molecular Formula: C42H36F7N7O4S
• Molecular Weight: 867.85 g/mol
• Exact Mass: 867.24
• 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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
• SMILES: Cn1cnc(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)c1
• InChI: InChI=1S/C42H36F7N7O4S/c1-40(2,58)11-10-26-8-9-28(29-6-5-7-30-33(52-55(4)37(29)30)20-61(59,60)34-19-54(3)21-50-34)36(51-26)23(12-22-13-24(43)16-25(44)14-22)15-27(57)18-56-39-35(38(53-56)42(47,48)49)31-17-32(31)41(39,45)46/h5-9,13-14,16,19,21,23,31-32,58H,12,15,17-18,20H2,1-4H3/t23-,31+,32-/m1/s1
• InChIKey: PYHZOQGGKYMGQP-LYGOBDSISA-N
• XLogP: 7.15
• TPSA: 137.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.85
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 148994378) 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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is Cn1cnc(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)c1.

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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is PYHZOQGGKYMGQP-LYGOBDSISA-N. The full InChI is InChI=1S/C42H36F7N7O4S/c1-40(2,58)11-10-26-8-9-28(29-6-5-7-30-33(52-55(4)37(29)30)20-61(59,60)34-19-54(3)21-50-34)36(51-26)23(12-22-13-24(43)16-25(44)14-22)15-27(57)18-56-39-35(38(53-56)42(47,48)49)31-17-32(31)41(39,45)46/h5-9,13-14,16,19,21,23,31-32,58H,12,15,17-18,20H2,1-4H3/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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 867.85 g/mol, XLogP of 7.15, 11 rotatable bonds, 1 hydrogen bond donors, and 11 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-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 148994378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).