tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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

C85H76Cl2F14N12O10S2 — CID 157433627

About tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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

tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 157433627) has the molecular formula C85H76Cl2F14N12O10S2 and a molecular weight of 1826.63 g/mol. Its IUPAC name is tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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: tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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: 157433627
• Molecular Formula: C85H76Cl2F14N12O10S2
• Molecular Weight: 1826.63 g/mol
• Exact Mass: 1824.44
• IUPAC Name: tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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: Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CN(C(=O)OC(C)(C)C)CCO4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CNCCO4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C45H42ClF7N6O6S.C40H34ClF7N6O4S/c1-43(2,3)65-42(61)58-12-13-64-29(21-58)8-6-27-7-9-30(31-10-11-34(46)37-35(22-66(5,62)63)55-57(4)39(31)37)38(54-27)24(14-23-15-25(47)18-26(48)16-23)17-28(60)20-59-41-36(40(56-59)45(51,52)53)32-19-33(32)44(41,49)50;1-53-36-28(7-8-31(41)34(36)32(51-53)19-59(2,56)57)27-6-4-24(3-5-26-17-49-9-10-58-26)50-35(27)21(11-20-12-22(42)15-23(43)13-20)14-25(55)18-54-38-33(37(52-54)40(46,47)48)29-16-30(29)39(38,44)45/h7,9-11,15-16,18,24,29,32-33H,12-14,17,19-22H2,1-5H3;4,6-8,12-13,15,21,26,29-30,49H,9-11,14,16-19H2,1-2H3/t24-,29?,32+,33-;21-,26?,29+,30-/m11/s1
• InChIKey: BQVKOLJBJIBWSA-HUDYBCKUSA-N
• XLogP: 15.37
• TPSA: 259.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1826.63
LogP ≤ 5	15.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 157433627) is tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CN(C(=O)OC(C)(C)C)CCO4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CNCCO4)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 BQVKOLJBJIBWSA-HUDYBCKUSA-N. The full InChI is InChI=1S/C45H42ClF7N6O6S.C40H34ClF7N6O4S/c1-43(2,3)65-42(61)58-12-13-64-29(21-58)8-6-27-7-9-30(31-10-11-34(46)37-35(22-66(5,62)63)55-57(4)39(31)37)38(54-27)24(14-23-15-25(47)18-26(48)16-23)17-28(60)20-59-41-36(40(56-59)45(51,52)53)32-19-33(32)44(41,49)50;1-53-36-28(7-8-31(41)34(36)32(51-53)19-59(2,56)57)27-6-4-24(3-5-26-17-49-9-10-58-26)50-35(27)21(11-20-12-22(42)15-23(43)13-20)14-25(55)18-54-38-33(37(52-54)40(46,47)48)29-16-30(29)39(38,44)45/h7,9-11,15-16,18,24,29,32-33H,12-14,17,19-22H2,1-5H3;4,6-8,12-13,15,21,26,29-30,49H,9-11,14,16-19H2,1-2H3/t24-,29?,32+,33-;21-,26?,29+,30-/m11/s1.

What are the key properties of tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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?

tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 1826.63 g/mol, XLogP of 15.37, 20 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[5-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-2-pyridinyl]ethynyl]morpholine-4-carboxylate;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-morpholin-2-ylethynyl)-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 157433627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).