tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate

C36H36ClF5N6O6S — CID 118955311

About tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate

tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate (PubChem CID 118955311) has the molecular formula C36H36ClF5N6O6S and a molecular weight of 811.23 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate
• PubChem CID: 118955311
• Molecular Formula: C36H36ClF5N6O6S
• Molecular Weight: 811.23 g/mol
• Exact Mass: 810.20
• IUPAC Name: tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate
• SMILES: Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CN(C(=O)OC(C)(C)C)CCO4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21
• InChI: InChI=1S/C36H36ClF5N6O6S/c1-34(2,3)54-33(50)48-13-14-53-35(4,19-48)12-11-23-7-8-24(25-9-10-26(37)28-30(25)47(5)45-31(28)46-55(6,51)52)29(43-23)27(44-32(49)36(40,41)42)17-20-15-21(38)18-22(39)16-20/h7-10,15-16,18,27H,13-14,17,19H2,1-6H3,(H,44,49)(H,45,46)/t27-,35+/m0/s1
• InChIKey: BDDGXUHCOOIPBI-JCVFDAPQSA-N
• XLogP: 6.28
• TPSA: 144.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.23
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate (CID 118955311) is tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate is Cn1nc(NS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#C[C@]4(C)CN(C(=O)OC(C)(C)C)CCO4)nc3[C@H](Cc3cc(F)cc(F)c3)NC(=O)C(F)(F)F)c21.

What is the InChIKey of tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

The InChIKey is BDDGXUHCOOIPBI-JCVFDAPQSA-N. The full InChI is InChI=1S/C36H36ClF5N6O6S/c1-34(2,3)54-33(50)48-13-14-53-35(4,19-48)12-11-23-7-8-24(25-9-10-26(37)28-30(25)47(5)45-31(28)46-55(6,51)52)29(43-23)27(44-32(49)36(40,41)42)17-20-15-21(38)18-22(39)16-20/h7-10,15-16,18,27H,13-14,17,19H2,1-6H3,(H,44,49)(H,45,46)/t27-,35+/m0/s1.

What are the key properties of tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate?

tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate has a molecular weight of 811.23 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[2-[5-[4-chloro-3-(methanesulfonamido)-1-methylindazol-7-yl]-6-[(1S)-2-(3,5-difluorophenyl)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]-2-pyridinyl]ethynyl]-2-methylmorpholine-4-carboxylate is sourced from PubChem (CID 118955311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).