(4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one

C41H37ClF7N5O5S2 — CID 148993913

About (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one

(4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 148993913) has the molecular formula C41H37ClF7N5O5S2 and a molecular weight of 912.35 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 148993913
• Molecular Formula: C41H37ClF7N5O5S2
• Molecular Weight: 912.35 g/mol
• Exact Mass: 911.18
• IUPAC Name: (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)S(C)(=O)=O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(CC(F)(F)F)c23)c2c1[C@H]1C[C@H]1C2(F)F
• InChI: InChI=1S/C41H37ClF7N5O5S2/c1-21-34-30-17-31(30)41(48,49)38(34)53(51-21)18-27(55)15-23(12-22-13-24(43)16-25(44)14-22)36-28(7-6-26(50-36)10-11-39(2,3)61(5,58)59)29-8-9-32(42)35-33(19-60(4,56)57)52-54(37(29)35)20-40(45,46)47/h6-9,13-14,16,23,30-31H,12,15,17-20H2,1-5H3/t23-,30+,31-/m1/s1
• InChIKey: PYFQBSJEPSJNAV-YYSPBGNDSA-N
• XLogP: 8.01
• TPSA: 133.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.35
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
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)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The IUPAC name of (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 148993913) is (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The canonical SMILES for (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one is Cc1nn(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)S(C)(=O)=O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(CC(F)(F)F)c23)c2c1[C@H]1C[C@H]1C2(F)F.

What is the InChIKey of (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?

The InChIKey is PYFQBSJEPSJNAV-YYSPBGNDSA-N. The full InChI is InChI=1S/C41H37ClF7N5O5S2/c1-21-34-30-17-31(30)41(48,49)38(34)53(51-21)18-27(55)15-23(12-22-13-24(43)16-25(44)14-22)36-28(7-6-26(50-36)10-11-39(2,3)61(5,58)59)29-8-9-32(42)35-33(19-60(4,56)57)52-54(37(29)35)20-40(45,46)47/h6-9,13-14,16,23,30-31H,12,15,17-20H2,1-5H3/t23-,30+,31-/m1/s1.

What are the key properties of (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one?

(4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 912.35 g/mol, XLogP of 8.01, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[(2S,4R)-5,5-difluoro-9-methyl-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 148993913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).