methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

C69H86F2N16O9S2 — CID 178154480

About methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178154480) has the molecular formula C69H86F2N16O9S2 and a molecular weight of 1385.68 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 178154480
• Molecular Formula: C69H86F2N16O9S2
• Molecular Weight: 1385.68 g/mol
• Exact Mass: 1384.62
• IUPAC Name: methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(CC6CCN(C(=O)CN7CCC(Cn8ncc9cc(F)c(-c%10cccc%11c%10c(C)nn%11CC(=O)NCC(=O)NCC(=O)OC)cc98)CC7)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F
• InChI: InChI=1S/C69H86F2N16O9S2/c1-4-33-98(94,95)80-54-9-5-8-51(63(54)71)64-65(55-11-22-73-69(72)77-55)97-66(78-64)46-18-29-84(30-19-46)68(93)48-20-31-85(32-21-48)67(92)47-16-25-81(26-17-47)39-44-14-27-83(28-15-44)60(90)42-82-23-12-45(13-24-82)40-86-57-35-52(53(70)34-49(57)36-76-86)50-7-6-10-56-62(50)43(2)79-87(56)41-59(89)74-37-58(88)75-38-61(91)96-3/h5-11,22,34-36,44-48,80H,4,12-21,23-33,37-42H2,1-3H3,(H,74,89)(H,75,88)(H2,72,73,77)
• InChIKey: SEGBSOKFHSLJCC-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 298.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1385.68
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-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178154480) is methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is CCCS(=O)(=O)Nc1cccc(-c2nc(C3CCN(C(=O)C4CCN(C(=O)C5CCN(CC6CCN(C(=O)CN7CCC(Cn8ncc9cc(F)c(-c%10cccc%11c%10c(C)nn%11CC(=O)NCC(=O)NCC(=O)OC)cc98)CC7)CC6)CC5)CC4)CC3)sc2-c2ccnc(N)n2)c1F.

What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

The InChIKey is SEGBSOKFHSLJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H86F2N16O9S2/c1-4-33-98(94,95)80-54-9-5-8-51(63(54)71)64-65(55-11-22-73-69(72)77-55)97-66(78-64)46-18-29-84(30-19-46)68(93)48-20-31-85(32-21-48)67(92)47-16-25-81(26-17-47)39-44-14-27-83(28-15-44)60(90)42-82-23-12-45(13-24-82)40-86-57-35-52(53(70)34-49(57)36-76-86)50-7-6-10-56-62(50)43(2)79-87(56)41-59(89)74-37-58(88)75-38-61(91)96-3/h5-11,22,34-36,44-48,80H,4,12-21,23-33,37-42H2,1-3H3,(H,74,89)(H,75,88)(H2,72,73,77).

What are the key properties of methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1385.68 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-[4-[1-[[1-[2-[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]-2-oxoethyl]piperidin-4-yl]methyl]-5-fluoroindazol-6-yl]-3-methylindazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178154480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).