tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C44H43ClF6N8O6S — CID 118955238

About tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 118955238) has the molecular formula C44H43ClF6N8O6S and a molecular weight of 961.39 g/mol. Its IUPAC name is tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 118955238
• Molecular Formula: C44H43ClF6N8O6S
• Molecular Weight: 961.39 g/mol
• Exact Mass: 960.26
• IUPAC Name: tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21
• InChI: InChI=1S/C44H43ClF6N8O6S/c1-42(2,3)65-41(61)59-25(20-64-43(59,4)5)10-8-24-9-11-26(27-12-13-30(45)34-37(27)57(6)55-40(34)56-66(7,62)63)35(52-24)31(16-21-14-22(46)17-23(47)15-21)53-32(60)19-58-38-33(36(54-58)39(48)49)28-18-29(28)44(38,50)51/h9,11-15,17,25,28-29,31,39H,16,18-20H2,1-7H3,(H,53,60)(H,55,56)/t25-,28+,29-,31+/m1/s1
• InChIKey: VNWVWSNSGRKSRU-KZMPOHPLSA-N
• XLogP: 8.11
• TPSA: 162.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.39
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 118955238) is tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@@H]4COC(C)(C)N4C(=O)OC(C)(C)C)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)c21.

What is the InChIKey of tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is VNWVWSNSGRKSRU-KZMPOHPLSA-N. The full InChI is InChI=1S/C44H43ClF6N8O6S/c1-42(2,3)65-41(61)59-25(20-64-43(59,4)5)10-8-24-9-11-26(27-12-13-30(45)34-37(27)57(6)55-40(34)56-66(7,62)63)35(52-24)31(16-21-14-22(46)17-23(47)15-21)53-32(60)19-58-38-33(36(54-58)39(48)49)28-18-29(28)44(38,50)51/h9,11-15,17,25,28-29,31,39H,16,18-20H2,1-7H3,(H,53,60)(H,55,56)/t25-,28+,29-,31+/m1/s1.

What are the key properties of tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 961.39 g/mol, XLogP of 8.11, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-1-[[2-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]-2-pyridinyl]ethynyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 118955238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).