methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C60H70F5N13O14S2 — CID 178154080

About methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154080) has the molecular formula C60H70F5N13O14S2 and a molecular weight of 1356.42 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154080
• Molecular Formula: C60H70F5N13O14S2
• Molecular Weight: 1356.42 g/mol
• Exact Mass: 1355.45
• IUPAC Name: methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC(=O)n4ncc5cc(F)c(-c6cccc7c6c(C(F)(F)F)nn7CC(=O)NCC(=O)NCC(=O)OC)cc54)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C60H70F5N13O14S2/c1-3-30-94(85,86)75-43-8-4-7-40(54(43)62)55-56(44-12-16-68-59(66)72-44)93-58(73-55)37-13-18-76(19-14-37)50(82)15-20-88-22-24-90-26-28-92-29-27-91-25-23-89-21-17-67-47(79)10-11-51(83)78-46-32-41(42(61)31-38(46)33-71-78)39-6-5-9-45-53(39)57(60(63,64)65)74-77(45)36-49(81)69-34-48(80)70-35-52(84)87-2/h4-9,12,16,31-33,37,75H,3,10-11,13-15,17-30,34-36H2,1-2H3,(H,67,79)(H,69,81)(H,70,80)(H2,66,68,72)
• InChIKey: AFZKUGZHWRMCGM-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 343.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 35
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.42
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154080) is methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCOCCOCCOCCOCCOCCNC(=O)CCC(=O)n4ncc5cc(F)c(-c6cccc7c6c(C(F)(F)F)nn7CC(=O)NCC(=O)NCC(=O)OC)cc54)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is AFZKUGZHWRMCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70F5N13O14S2/c1-3-30-94(85,86)75-43-8-4-7-40(54(43)62)55-56(44-12-16-68-59(66)72-44)93-58(73-55)37-13-18-76(19-14-37)50(82)15-20-88-22-24-90-26-28-92-29-27-91-25-23-89-21-17-67-47(79)10-11-51(83)78-46-32-41(42(61)31-38(46)33-71-78)39-6-5-9-45-53(39)57(60(63,64)65)74-77(45)36-49(81)69-34-48(80)70-35-52(84)87-2/h4-9,12,16,31-33,37,75H,3,10-11,13-15,17-30,34-36H2,1-2H3,(H,67,79)(H,69,81)(H,70,80)(H2,66,68,72).

What are the key properties of methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1356.42 g/mol, XLogP of 5.49, 35 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[4-[1-[4-[2-[2-[2-[2-[2-[3-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).