N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

C87H106F6N16O12 — CID 126562193

IUPACN,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C87H106F6N16O12/c1-64-14-16-68(56-66(64)20-24-74-60-98-78-10-4-32-100-108(74)78)84(114)102-72-22-18-70(76(58-72)86(88,89)90)62-106-40-36-104(37-41-106)34-26-82(112)96-30-8-46-118-50-54-120-52-48-116-44-6-28-94-80(110)12-3-13-81(111)95-29-7-45-117-49-53-121-55-51-119-47-9-31-97-83(113)27-35-105-38-42-107(43-39-105)63-71-19-23-73(59-77(71)87(91,92)93)103-85(115)69-17-15-65(2)67(57-69)21-25-75-61-99-79-11-5-33-101-109(75)79/h4-5,10-11,14-19,22-23,32-33,56-61H,3,6-9,12-13,26-31,34-55,62-63H2,1-2H3,(H,94,110)(H,95,111)(H,96,112)(H,97,113)(H,102,114)(H,103,115)
InChIKeyHBIXPAYYFIAMPF-UHFFFAOYSA-N
MW1681.89 g/mol
LogP8.74
Rot. Bonds46

About N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide

N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (PubChem CID 126562193) has the molecular formula C87H106F6N16O12 and a molecular weight of 1681.89 g/mol. Its IUPAC name is N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.

Molecular Properties

Compound NameN,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
PubChem CID126562193
Molecular FormulaC87H106F6N16O12
Molecular Weight1681.89 g/mol
Exact Mass1680.81
IUPAC NameN,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIInChI=1S/C87H106F6N16O12/c1-64-14-16-68(56-66(64)20-24-74-60-98-78-10-4-32-100-108(74)78)84(114)102-72-22-18-70(76(58-72)86(88,89)90)62-106-40-36-104(37-41-106)34-26-82(112)96-30-8-46-118-50-54-120-52-48-116-44-6-28-94-80(110)12-3-13-81(111)95-29-7-45-117-49-53-121-55-51-119-47-9-31-97-83(113)27-35-105-38-42-107(43-39-105)63-71-19-23-73(59-77(71)87(91,92)93)103-85(115)69-17-15-65(2)67(57-69)21-25-75-61-99-79-11-5-33-101-109(75)79/h4-5,10-11,14-19,22-23,32-33,56-61H,3,6-9,12-13,26-31,34-55,62-63H2,1-2H3,(H,94,110)(H,95,111)(H,96,112)(H,97,113)(H,102,114)(H,103,115)
InChIKeyHBIXPAYYFIAMPF-UHFFFAOYSA-N
XLogP8.74
TPSA303.32 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds46
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001681.89
LogP ≤ 58.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?
The IUPAC name of N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide (CID 126562193) is N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide.
What is the SMILES notation for N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?
The canonical SMILES for N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN4CCN(Cc5ccc(NC(=O)c6ccc(C)c(C#Cc7cnc8cccnn78)c6)cc5C(F)(F)F)CC4)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12.
What is the InChIKey of N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?
The InChIKey is HBIXPAYYFIAMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H106F6N16O12/c1-64-14-16-68(56-66(64)20-24-74-60-98-78-10-4-32-100-108(74)78)84(114)102-72-22-18-70(76(58-72)86(88,89)90)62-106-40-36-104(37-41-106)34-26-82(112)96-30-8-46-118-50-54-120-52-48-116-44-6-28-94-80(110)12-3-13-81(111)95-29-7-45-117-49-53-121-55-51-119-47-9-31-97-83(113)27-35-105-38-42-107(43-39-105)63-71-19-23-73(59-77(71)87(91,92)93)103-85(115)69-17-15-65(2)67(57-69)21-25-75-61-99-79-11-5-33-101-109(75)79/h4-5,10-11,14-19,22-23,32-33,56-61H,3,6-9,12-13,26-31,34-55,62-63H2,1-2H3,(H,94,110)(H,95,111)(H,96,112)(H,97,113)(H,102,114)(H,103,115).
What are the key properties of N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide?
N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide has a molecular weight of 1681.89 g/mol, XLogP of 8.74, 46 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[3-[2-[2-[3-[3-[4-[[4-[[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]pentanediamide is sourced from PubChem (CID 126562193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).