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

C41H34ClF10N5O5S2 — CID 147685086

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

4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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 147685086) has the molecular formula C41H34ClF10N5O5S2 and a molecular weight of 966.32 g/mol. Its IUPAC name is 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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: 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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: 147685086
• Molecular Formula: C41H34ClF10N5O5S2
• Molecular Weight: 966.32 g/mol
• Exact Mass: 965.15
• IUPAC Name: 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O
• InChI: InChI=1S/C41H34ClF10N5O5S2/c1-38(2,64(4,61)62)10-9-24-5-6-26(27-7-8-30(42)33-31(18-63(3,59)60)54-57(35(27)33)19-39(45,46)47)34(53-24)21(11-20-12-22(43)15-23(44)13-20)14-25(58)17-56-37-32(36(55-56)41(50,51)52)28-16-29(28)40(37,48)49/h5-8,12-13,15,21,28-29H,11,14,16-19H2,1-4H3
• InChIKey: GPWFUCVISYMMQQ-UHFFFAOYSA-N
• XLogP: 8.72
• TPSA: 133.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	966.32
LogP ≤ 5	8.72
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 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one (CID 147685086) is 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O.

What is the InChIKey of 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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 GPWFUCVISYMMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34ClF10N5O5S2/c1-38(2,64(4,61)62)10-9-24-5-6-26(27-7-8-30(42)33-31(18-63(3,59)60)54-57(35(27)33)19-39(45,46)47)34(53-24)21(11-20-12-22(43)15-23(44)13-20)14-25(58)17-56-37-32(36(55-56)41(50,51)52)28-16-29(28)40(37,48)49/h5-8,12-13,15,21,28-29H,11,14,16-19H2,1-4H3.

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

4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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 966.32 g/mol, XLogP of 8.72, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-chloro-3-(methylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[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 147685086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).