(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one

C43H37ClF9N5O5S2 — CID 148633074

About (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one

(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one (PubChem CID 148633074) has the molecular formula C43H37ClF9N5O5S2 and a molecular weight of 974.37 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one
• PubChem CID: 148633074
• Molecular Formula: C43H37ClF9N5O5S2
• Molecular Weight: 974.37 g/mol
• Exact Mass: 973.18
• IUPAC Name: (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one
• SMILES: CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(CC(F)F)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C43H37ClF9N5O5S2/c1-41(2,65(62,63)27-5-6-27)11-10-25-4-7-28(29-8-9-32(44)36-33(20-64(3,60)61)55-57(38(29)36)19-34(47)48)37(54-25)22(12-21-13-23(45)16-24(46)14-21)15-26(59)18-58-40-35(39(56-58)43(51,52)53)30-17-31(30)42(40,49)50/h4,7-9,13-14,16,22,27,30-31,34H,5-6,12,15,17-20H2,1-3H3/t22-,30+,31-/m1/s1
• InChIKey: NINNDURPHGUNCI-QSSDJRQSSA-N
• XLogP: 8.96
• TPSA: 133.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.37
LogP ≤ 5	8.96
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-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one?

The IUPAC name of (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one (CID 148633074) is (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one?

The canonical SMILES for (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one is CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(CC(F)F)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1)S(=O)(=O)C1CC1.

What is the InChIKey of (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one?

The InChIKey is NINNDURPHGUNCI-QSSDJRQSSA-N. The full InChI is InChI=1S/C43H37ClF9N5O5S2/c1-41(2,65(62,63)27-5-6-27)11-10-25-4-7-28(29-8-9-32(44)36-33(20-64(3,60)61)55-57(38(29)36)19-34(47)48)37(54-25)22(12-21-13-23(45)16-24(46)14-21)15-26(59)18-58-40-35(39(56-58)43(51,52)53)30-17-31(30)42(40,49)50/h4,7-9,13-14,16,22,27,30-31,34H,5-6,12,15,17-20H2,1-3H3/t22-,30+,31-/m1/s1.

What are the key properties of (4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one?

(4R)-4-[3-[4-chloro-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one has a molecular weight of 974.37 g/mol, XLogP of 8.96, 14 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-1-(2,2-difluoroethyl)-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-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]pentan-2-one is sourced from PubChem (CID 148633074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).