tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

C58H73F4N11O8S — CID 171490989

About tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (PubChem CID 171490989) has the molecular formula C58H73F4N11O8S and a molecular weight of 1160.35 g/mol. Its IUPAC name is tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
• PubChem CID: 171490989
• Molecular Formula: C58H73F4N11O8S
• Molecular Weight: 1160.35 g/mol
• Exact Mass: 1159.53
• IUPAC Name: tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate
• SMILES: COC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2nc(CN3CCN(CCOCC(=O)Nc4ccc(Nc5ncc(C(F)(F)F)c(NCc6cccc(S(C)(=O)=O)c6)n5)cc4)CC3)c(Cc3ccc(F)cc3)cc21
• InChI: InChI=1S/C58H73F4N11O8S/c1-38-31-71(45(35-79-7)32-72(38)55(76)81-56(2,3)4)34-51(75)73-37-57(5,6)52-49(73)28-41(26-39-12-14-42(59)15-13-39)48(67-52)33-70-22-20-69(21-23-70)24-25-80-36-50(74)65-43-16-18-44(19-17-43)66-54-64-30-47(58(60,61)62)53(68-54)63-29-40-10-9-11-46(27-40)82(8,77)78/h9-19,27-28,30,38,45H,20-26,29,31-37H2,1-8H3,(H,65,74)(H2,63,64,66,68)/t38-,45-/m1/s1
• InChIKey: SMQYCATWXKTGMA-HDRVWUNUSA-N
• XLogP: 7.73
• TPSA: 204.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.35
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate (CID 171490989) is tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is COC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2nc(CN3CCN(CCOCC(=O)Nc4ccc(Nc5ncc(C(F)(F)F)c(NCc6cccc(S(C)(=O)=O)c6)n5)cc4)CC3)c(Cc3ccc(F)cc3)cc21.

What is the InChIKey of tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

The InChIKey is SMQYCATWXKTGMA-HDRVWUNUSA-N. The full InChI is InChI=1S/C58H73F4N11O8S/c1-38-31-71(45(35-79-7)32-72(38)55(76)81-56(2,3)4)34-51(75)73-37-57(5,6)52-49(73)28-41(26-39-12-14-42(59)15-13-39)48(67-52)33-70-22-20-69(21-23-70)24-25-80-36-50(74)65-43-16-18-44(19-17-43)66-54-64-30-47(58(60,61)62)53(68-54)63-29-40-10-9-11-46(27-40)82(8,77)78/h9-19,27-28,30,38,45H,20-26,29,31-37H2,1-8H3,(H,65,74)(H2,63,64,66,68)/t38-,45-/m1/s1.

What are the key properties of tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate?

tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 1160.35 g/mol, XLogP of 7.73, 20 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-5-[[4-[2-[2-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]-2-oxoethoxy]ethyl]piperazin-1-yl]methyl]-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(methoxymethyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171490989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).