methyl 2-[[2-[[2-[3-[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]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C70H86F2N16O10S2 — CID 178154440

About methyl 2-[[2-[[2-[3-[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]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-[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]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154440) has the molecular formula C70H86F2N16O10S2 and a molecular weight of 1413.69 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[3-[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]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-[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]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154440
• Molecular Formula: C70H86F2N16O10S2
• Molecular Weight: 1413.69 g/mol
• Exact Mass: 1412.61
• IUPAC Name: methyl 2-[[2-[[2-[3-[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]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)C4CCN(C(=O)C5CCN(CC6CCN(C(=O)CCC(=O)N7CCC(c8nn(CC(=O)NCC(=O)NCC(=O)OC)c9cccc(-c%10cc%11c(cnn%11C)cc%10F)c89)CC7)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C70H86F2N16O10S2/c1-4-35-100(96,97)81-53-9-5-8-50(63(53)72)65-66(54-13-24-74-70(73)78-54)99-67(79-65)45-20-31-86(32-21-45)69(95)47-22-33-87(34-23-47)68(94)46-16-25-83(26-17-46)41-43-14-27-84(28-15-43)59(91)11-12-60(92)85-29-18-44(19-30-85)64-62-49(51-37-56-48(36-52(51)71)38-77-82(56)2)7-6-10-55(62)88(80-64)42-58(90)75-39-57(89)76-40-61(93)98-3/h5-10,13,24,36-38,43-47,81H,4,11-12,14-23,25-35,39-42H2,1-3H3,(H,75,90)(H,76,89)(H2,73,74,78)
• InChIKey: QSEUQGCFZFNHIA-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 315.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.69
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[3-[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]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-[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]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154440) is methyl 2-[[2-[[2-[3-[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]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-[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]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-[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]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)C4CCN(C(=O)C5CCN(CC6CCN(C(=O)CCC(=O)N7CCC(c8nn(CC(=O)NCC(=O)NCC(=O)OC)c9cccc(-c%10cc%11c(cnn%11C)cc%10F)c89)CC7)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[3-[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]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is QSEUQGCFZFNHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H86F2N16O10S2/c1-4-35-100(96,97)81-53-9-5-8-50(63(53)72)65-66(54-13-24-74-70(73)78-54)99-67(79-65)45-20-31-86(32-21-45)69(95)47-22-33-87(34-23-47)68(94)46-16-25-83(26-17-46)41-43-14-27-84(28-15-43)59(91)11-12-60(92)85-29-18-44(19-30-85)64-62-49(51-37-56-48(36-52(51)71)38-77-82(56)2)7-6-10-55(62)88(80-64)42-58(90)75-39-57(89)76-40-61(93)98-3/h5-10,13,24,36-38,43-47,81H,4,11-12,14-23,25-35,39-42H2,1-3H3,(H,75,90)(H,76,89)(H2,73,74,78).

What are the key properties of methyl 2-[[2-[[2-[3-[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]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-[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]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1413.69 g/mol, XLogP of 6.67, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[3-[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]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).