methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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

C59H68F4N14O8 — CID 178154164

About methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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 178154164) has the molecular formula C59H68F4N14O8 and a molecular weight of 1177.27 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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: 178154164
• Molecular Formula: C59H68F4N14O8
• Molecular Weight: 1177.27 g/mol
• Exact Mass: 1176.53
• IUPAC Name: methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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: COC(=O)CNC(=O)CNC(=O)Cn1nc(C(F)(F)F)c2c(-c3cc4c(cnn4C(=O)CCC(=O)N4CCC(CN5CCC(C(=O)N6CCC(c7ccc(Nc8nc(N9CCCCC9)cnc8C(N)=O)cc7)CC6)CC5)CC4)cc3F)cccc21
• InChI: InChI=1S/C59H68F4N14O8/c1-85-52(82)33-66-48(78)32-65-49(79)35-76-45-7-5-6-42(53(45)55(71-76)59(61,62)63)43-29-46-40(28-44(43)60)30-68-77(46)51(81)13-12-50(80)74-24-14-36(15-25-74)34-72-22-16-39(17-23-72)58(84)75-26-18-38(19-27-75)37-8-10-41(11-9-37)69-57-54(56(64)83)67-31-47(70-57)73-20-3-2-4-21-73/h5-11,28-31,36,38-39H,2-4,12-27,32-35H2,1H3,(H2,64,83)(H,65,79)(H,66,78)(H,69,70)
• InChIKey: JWFWDCQTWIETLI-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 265.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 18
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.27
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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 178154164) is methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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 COC(=O)CNC(=O)CNC(=O)Cn1nc(C(F)(F)F)c2c(-c3cc4c(cnn4C(=O)CCC(=O)N4CCC(CN5CCC(C(=O)N6CCC(c7ccc(Nc8nc(N9CCCCC9)cnc8C(N)=O)cc7)CC6)CC5)CC4)cc3F)cccc21.

What is the InChIKey of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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 JWFWDCQTWIETLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H68F4N14O8/c1-85-52(82)33-66-48(78)32-65-49(79)35-76-45-7-5-6-42(53(45)55(71-76)59(61,62)63)43-29-46-40(28-44(43)60)30-68-77(46)51(81)13-12-50(80)74-24-14-36(15-25-74)34-72-22-16-39(17-23-72)58(84)75-26-18-38(19-27-75)37-8-10-41(11-9-37)69-57-54(56(64)83)67-31-47(70-57)73-20-3-2-4-21-73/h5-11,28-31,36,38-39H,2-4,12-27,32-35H2,1H3,(H2,64,83)(H,65,79)(H,66,78)(H,69,70).

What are the key properties of methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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 1177.27 g/mol, XLogP of 6.02, 18 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[4-[1-[4-[4-[[4-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]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 178154164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).