methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C61H74F2N14O9S2 — CID 178154068

About methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154068) has the molecular formula C61H74F2N14O9S2 and a molecular weight of 1249.48 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154068
• Molecular Formula: C61H74F2N14O9S2
• Molecular Weight: 1249.48 g/mol
• Exact Mass: 1248.52
• IUPAC Name: methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCCCCCCCNC(=O)CCC(=O)N4CCC(c5nn(CC(=O)NCC(=O)NCC(=O)OC)c6cccc(-c7cc8c(cnn8C)cc7F)c56)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C61H74F2N14O9S2/c1-4-31-88(84,85)73-45-15-11-14-42(56(45)63)58-59(46-20-26-66-61(64)70-46)87-60(71-58)39-23-29-75(30-24-39)52(81)17-9-7-5-6-8-10-25-65-49(78)18-19-53(82)76-27-21-38(22-28-76)57-55-41(43-33-48-40(32-44(43)62)34-69-74(48)2)13-12-16-47(55)77(72-57)37-51(80)67-35-50(79)68-36-54(83)86-3/h11-16,20,26,32-34,38-39,73H,4-10,17-19,21-25,27-31,35-37H2,1-3H3,(H,65,78)(H,67,80)(H,68,79)(H2,64,66,70)
• InChIKey: YBQAVVNKKNPUFI-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 300.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.48
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

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-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154068) is methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)CCCCCCCCNC(=O)CCC(=O)N4CCC(c5nn(CC(=O)NCC(=O)NCC(=O)OC)c6cccc(-c7cc8c(cnn8C)cc7F)c56)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is YBQAVVNKKNPUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H74F2N14O9S2/c1-4-31-88(84,85)73-45-15-11-14-42(56(45)63)58-59(46-20-26-66-61(64)70-46)87-60(71-58)39-23-29-75(30-24-39)52(81)17-9-7-5-6-8-10-25-65-49(78)18-19-53(82)76-27-21-38(22-28-76)57-55-41(43-33-48-40(32-44(43)62)34-69-74(48)2)13-12-16-47(55)77(72-57)37-51(80)67-35-50(79)68-36-54(83)86-3/h11-16,20,26,32-34,38-39,73H,4-10,17-19,21-25,27-31,35-37H2,1-3H3,(H,65,78)(H,67,80)(H,68,79)(H2,64,66,70).

What are the key properties of methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1249.48 g/mol, XLogP of 7.33, 27 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[1-[4-[[9-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]-9-oxononyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).