methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate

C62H77FN16O10 — CID 178153998

IUPACmethyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)Cn2nc(C3CCN(C(=O)CCC(=O)NCCOCCOCCOCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CC3)c3c(-c4cc5c(cnn5C)cc4F)cccc32)nn1
InChIInChI=1S/C62H77FN16O10/c1-74-51-34-48(49(63)33-44(51)35-68-74)47-7-6-8-50-58(47)59(72-79(50)39-54(81)66-36-46-38-78(73-71-46)40-57(84)86-2)43-17-25-76(26-18-43)55(82)14-13-53(80)65-20-28-88-30-32-89-31-29-87-27-19-56(83)77-23-15-42(16-24-77)41-9-11-45(12-10-41)69-62-60(61(64)85)67-37-52(70-62)75-21-4-3-5-22-75/h6-12,33-35,37-38,42-43H,3-5,13-32,36,39-40H2,1-2H3,(H2,64,85)(H,65,80)(H,66,81)(H,69,70)
InChIKeyDJKRTKYAOUXKTE-UHFFFAOYSA-N
MW1225.40 g/mol
LogP4.88
Rot. Bonds28

About methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate

methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate (PubChem CID 178153998) has the molecular formula C62H77FN16O10 and a molecular weight of 1225.40 g/mol. Its IUPAC name is methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate
PubChem CID178153998
Molecular FormulaC62H77FN16O10
Molecular Weight1225.40 g/mol
Exact Mass1224.60
IUPAC Namemethyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate
SMILESCOC(=O)Cn1cc(CNC(=O)Cn2nc(C3CCN(C(=O)CCC(=O)NCCOCCOCCOCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CC3)c3c(-c4cc5c(cnn5C)cc4F)cccc32)nn1
InChIInChI=1S/C62H77FN16O10/c1-74-51-34-48(49(63)33-44(51)35-68-74)47-7-6-8-50-58(47)59(72-79(50)39-54(81)66-36-46-38-78(73-71-46)40-57(84)86-2)43-17-25-76(26-18-43)55(82)14-13-53(80)65-20-28-88-30-32-89-31-29-87-27-19-56(83)77-23-15-42(16-24-77)41-9-11-45(12-10-41)69-62-60(61(64)85)67-37-52(70-62)75-21-4-3-5-22-75/h6-12,33-35,37-38,42-43H,3-5,13-32,36,39-40H2,1-2H3,(H2,64,85)(H,65,80)(H,66,81)(H,69,70)
InChIKeyDJKRTKYAOUXKTE-UHFFFAOYSA-N
XLogP4.88
TPSA303.30 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.40
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate?
The IUPAC name of methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate (CID 178153998) is methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate is COC(=O)Cn1cc(CNC(=O)Cn2nc(C3CCN(C(=O)CCC(=O)NCCOCCOCCOCCC(=O)N4CCC(c5ccc(Nc6nc(N7CCCCC7)cnc6C(N)=O)cc5)CC4)CC3)c3c(-c4cc5c(cnn5C)cc4F)cccc32)nn1.
What is the InChIKey of methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate?
The InChIKey is DJKRTKYAOUXKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H77FN16O10/c1-74-51-34-48(49(63)33-44(51)35-68-74)47-7-6-8-50-58(47)59(72-79(50)39-54(81)66-36-46-38-78(73-71-46)40-57(84)86-2)43-17-25-76(26-18-43)55(82)14-13-53(80)65-20-28-88-30-32-89-31-29-87-27-19-56(83)77-23-15-42(16-24-77)41-9-11-45(12-10-41)69-62-60(61(64)85)67-37-52(70-62)75-21-4-3-5-22-75/h6-12,33-35,37-38,42-43H,3-5,13-32,36,39-40H2,1-2H3,(H2,64,85)(H,65,80)(H,66,81)(H,69,70).
What are the key properties of methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate?
methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate has a molecular weight of 1225.40 g/mol, XLogP of 4.88, 28 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[2-[3-[1-[4-[2-[2-[2-[3-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]methyl]triazol-1-yl]acetate is sourced from PubChem (CID 178153998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).