(4R)-4-[3-[4-chloro-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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

C44H38ClF10N5O5S2 — CID 149336452

About (4R)-4-[3-[4-chloro-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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 149336452) has the molecular formula C44H38ClF10N5O5S2 and a molecular weight of 1006.38 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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: 149336452
• Molecular Formula: C44H38ClF10N5O5S2
• Molecular Weight: 1006.38 g/mol
• Exact Mass: 1005.18
• IUPAC Name: (4R)-4-[3-[4-chloro-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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: CCS(=O)(=O)Cc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12
• InChI: InChI=1S/C44H38ClF10N5O5S2/c1-4-66(62,63)20-34-36-33(45)10-9-30(38(36)60(57-34)21-42(48,49)50)29-8-5-26(11-12-41(2,3)67(64,65)28-6-7-28)56-37(29)23(13-22-14-24(46)17-25(47)15-22)16-27(61)19-59-40-35(39(58-59)44(53,54)55)31-18-32(31)43(40,51)52/h5,8-10,14-15,17,23,28,31-32H,4,6-7,13,16,18-21H2,1-3H3/t23-,31+,32-/m1/s1
• InChIKey: YDIIPDJHNSVJTH-LYGOBDSISA-N
• XLogP: 9.64
• TPSA: 133.88 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1006.38
LogP ≤ 5	9.64
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-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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 149336452) is (4R)-4-[3-[4-chloro-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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 CCS(=O)(=O)Cc1nn(CC(F)(F)F)c2c(-c3ccc(C#CC(C)(C)S(=O)(=O)C4CC4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)ccc(Cl)c12.

What is the InChIKey of (4R)-4-[3-[4-chloro-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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 YDIIPDJHNSVJTH-LYGOBDSISA-N. The full InChI is InChI=1S/C44H38ClF10N5O5S2/c1-4-66(62,63)20-34-36-33(45)10-9-30(38(36)60(57-34)21-42(48,49)50)29-8-5-26(11-12-41(2,3)67(64,65)28-6-7-28)56-37(29)23(13-22-14-24(46)17-25(47)15-22)16-27(61)19-59-40-35(39(58-59)44(53,54)55)31-18-32(31)43(40,51)52/h5,8-10,14-15,17,23,28,31-32H,4,6-7,13,16,18-21H2,1-3H3/t23-,31+,32-/m1/s1.

What are the key properties of (4R)-4-[3-[4-chloro-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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 1006.38 g/mol, XLogP of 9.64, 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-3-(ethylsulfonylmethyl)-1-(2,2,2-trifluoroethyl)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 149336452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).