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

C43H38ClF8N5O5S2 — CID 152928728

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

4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 152928728) has the molecular formula C43H38ClF8N5O5S2 and a molecular weight of 956.38 g/mol. Its IUPAC name is 4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-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: 4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
• PubChem CID: 152928728
• Molecular Formula: C43H38ClF8N5O5S2
• Molecular Weight: 956.38 g/mol
• Exact Mass: 955.19
• IUPAC Name: 4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CS(=O)(=O)C4CC4)nn(CC(F)F)c23)c(C(CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)n1)S(C)(=O)=O
• InChI: InChI=1S/C43H38ClF8N5O5S2/c1-42(2,63(3,59)60)11-10-25-4-7-28(29-8-9-32(44)36-33(20-64(61,62)27-5-6-27)54-56(39(29)36)19-34(47)48)37(53-25)22(12-21-13-23(45)16-24(46)14-21)15-26(58)18-57-40-35(38(55-57)41(49)50)30-17-31(30)43(40,51)52/h4,7-9,13-14,16,22,27,30-31,34,41H,5-6,12,15,17-20H2,1-3H3
• InChIKey: UKNMEIMWAXPVQX-UHFFFAOYSA-N
• XLogP: 8.88
• TPSA: 133.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.38
LogP ≤ 5	8.88
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-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-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 4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 152928728) is 4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-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 4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-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 4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)pentan-2-one is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CS(=O)(=O)C4CC4)nn(CC(F)F)c23)c(C(CC(=O)Cn2nc(C(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-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-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 UKNMEIMWAXPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38ClF8N5O5S2/c1-42(2,63(3,59)60)11-10-25-4-7-28(29-8-9-32(44)36-33(20-64(61,62)27-5-6-27)54-56(39(29)36)19-34(47)48)37(53-25)22(12-21-13-23(45)16-24(46)14-21)15-26(58)18-57-40-35(38(55-57)41(49)50)30-17-31(30)43(40,51)52/h4,7-9,13-14,16,22,27,30-31,34,41H,5-6,12,15,17-20H2,1-3H3.

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

4-[3-[4-chloro-3-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-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 956.38 g/mol, XLogP of 8.88, 15 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-(cyclopropylsulfonylmethyl)-1-(2,2-difluoroethyl)indazol-7-yl]-6-(3-methyl-3-methylsulfonylbut-1-ynyl)-2-pyridinyl]-1-[9-(difluoromethyl)-5,5-difluoro-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 152928728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).