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

C65H74F5N15O10S2 — CID 178154010

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

methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154010) has the molecular formula C65H74F5N15O10S2 and a molecular weight of 1384.53 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154010
• Molecular Formula: C65H74F5N15O10S2
• Molecular Weight: 1384.53 g/mol
• Exact Mass: 1383.51
• IUPAC Name: methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-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)C4CCN(C(=O)C5CCN(CC6CCN(C(=O)CCC(=O)n7ncc8cc(F)c(-c9cccc%10c9c(C(F)(F)F)nn%10CC(=O)NCC(=O)NCC(=O)OC)cc87)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C65H74F5N15O10S2/c1-3-30-97(93,94)79-47-8-4-7-44(57(47)67)58-59(48-12-21-72-64(71)76-48)96-61(77-58)39-17-26-82(27-18-39)63(92)41-19-28-83(29-20-41)62(91)40-15-22-80(23-16-40)36-38-13-24-81(25-14-38)53(88)10-11-54(89)85-50-32-45(46(66)31-42(50)33-75-85)43-6-5-9-49-56(43)60(65(68,69)70)78-84(49)37-52(87)73-34-51(86)74-35-55(90)95-2/h4-9,12,21,31-33,38-41,79H,3,10-11,13-20,22-30,34-37H2,1-2H3,(H,73,87)(H,74,86)(H2,71,72,76)
• InChIKey: YTPXHFZGFAXFNP-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 312.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.53
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154010) is methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-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-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-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)C4CCN(C(=O)C5CCN(CC6CCN(C(=O)CCC(=O)n7ncc8cc(F)c(-c9cccc%10c9c(C(F)(F)F)nn%10CC(=O)NCC(=O)NCC(=O)OC)cc87)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

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

The InChIKey is YTPXHFZGFAXFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H74F5N15O10S2/c1-3-30-97(93,94)79-47-8-4-7-44(57(47)67)58-59(48-12-21-72-64(71)76-48)96-61(77-58)39-17-26-82(27-18-39)63(92)41-19-28-83(29-20-41)62(91)40-15-22-80(23-16-40)36-38-13-24-81(25-14-38)53(88)10-11-54(89)85-50-32-45(46(66)31-42(50)33-75-85)43-6-5-9-49-56(43)60(65(68,69)70)78-84(49)37-52(87)73-34-51(86)74-35-55(90)95-2/h4-9,12,21,31-33,38-41,79H,3,10-11,13-20,22-30,34-37H2,1-2H3,(H,73,87)(H,74,86)(H2,71,72,76).

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

methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1384.53 g/mol, XLogP of 7.09, 21 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[5-(2-aminopyrimidin-4-yl)-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-2-yl]piperidine-1-carbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidin-1-yl]-4-oxobutanoyl]-5-fluoroindazol-6-yl]-3-(trifluoromethyl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).