N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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

C87H108F6N16O12 — CID 126562446

IUPACN'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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
SMILESC/C=C/C=C(\C=C\C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN3CCN(Cc4ccc(NC(=O)c5ccc(C)c(C#Cc6cnc7cccnn67)c5)cc4C(F)(F)F)CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C87H108F6N16O12/c1-3-4-14-67(15-5-6-16-74-62-98-78-17-8-35-100-108(74)78)84(114)102-72-26-23-70(76(60-72)86(88,89)90)64-106-43-39-104(40-44-106)37-29-82(112)96-33-12-49-118-53-57-120-55-51-116-47-10-31-94-80(110)19-7-20-81(111)95-32-11-48-117-52-56-121-58-54-119-50-13-34-97-83(113)30-38-105-41-45-107(46-42-105)65-71-24-27-73(61-77(71)87(91,92)93)103-85(115)69-22-21-66(2)68(59-69)25-28-75-63-99-79-18-9-36-101-109(75)79/h3-5,8-9,14-15,17-18,21-24,26-27,35-36,59-63H,7,10-13,19-20,29-34,37-58,64-65H2,1-2H3,(H,94,110)(H,95,111)(H,96,112)(H,97,113)(H,102,114)(H,103,115)/b4-3+,15-5+,67-14+
InChIKeyFGKTWRDOVCFOCI-VXYNDIOLSA-N
MW1683.91 g/mol
LogP8.83
Rot. Bonds48

About N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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 126562446) has the molecular formula C87H108F6N16O12 and a molecular weight of 1683.91 g/mol. Its IUPAC name is N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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 CID126562446
Molecular FormulaC87H108F6N16O12
Molecular Weight1683.91 g/mol
Exact Mass1682.82
IUPAC NameN'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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
SMILESC/C=C/C=C(\C=C\C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN3CCN(Cc4ccc(NC(=O)c5ccc(C)c(C#Cc6cnc7cccnn67)c5)cc4C(F)(F)F)CC3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C87H108F6N16O12/c1-3-4-14-67(15-5-6-16-74-62-98-78-17-8-35-100-108(74)78)84(114)102-72-26-23-70(76(60-72)86(88,89)90)64-106-43-39-104(40-44-106)37-29-82(112)96-33-12-49-118-53-57-120-55-51-116-47-10-31-94-80(110)19-7-20-81(111)95-32-11-48-117-52-56-121-58-54-119-50-13-34-97-83(113)30-38-105-41-45-107(46-42-105)65-71-24-27-73(61-77(71)87(91,92)93)103-85(115)69-22-21-66(2)68(59-69)25-28-75-63-99-79-18-9-36-101-109(75)79/h3-5,8-9,14-15,17-18,21-24,26-27,35-36,59-63H,7,10-13,19-20,29-34,37-58,64-65H2,1-2H3,(H,94,110)(H,95,111)(H,96,112)(H,97,113)(H,102,114)(H,103,115)/b4-3+,15-5+,67-14+
InChIKeyFGKTWRDOVCFOCI-VXYNDIOLSA-N
XLogP8.83
TPSA303.32 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds48
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001683.91
LogP ≤ 58.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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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N-[3-cyclopropyl-4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
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CID 155541742

Frequently Asked Questions

What is the IUPAC name of N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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 126562446) is N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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 C/C=C/C=C(\C=C\C#Cc1cnc2cccnn12)C(=O)Nc1ccc(CN2CCN(CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCN3CCN(Cc4ccc(NC(=O)c5ccc(C)c(C#Cc6cnc7cccnn67)c5)cc4C(F)(F)F)CC3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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 FGKTWRDOVCFOCI-VXYNDIOLSA-N. The full InChI is InChI=1S/C87H108F6N16O12/c1-3-4-14-67(15-5-6-16-74-62-98-78-17-8-35-100-108(74)78)84(114)102-72-26-23-70(76(60-72)86(88,89)90)64-106-43-39-104(40-44-106)37-29-82(112)96-33-12-49-118-53-57-120-55-51-116-47-10-31-94-80(110)19-7-20-81(111)95-32-11-48-117-52-56-121-58-54-119-50-13-34-97-83(113)30-38-105-41-45-107(46-42-105)65-71-24-27-73(61-77(71)87(91,92)93)103-85(115)69-22-21-66(2)68(59-69)25-28-75-63-99-79-18-9-36-101-109(75)79/h3-5,8-9,14-15,17-18,21-24,26-27,35-36,59-63H,7,10-13,19-20,29-34,37-58,64-65H2,1-2H3,(H,94,110)(H,95,111)(H,96,112)(H,97,113)(H,102,114)(H,103,115)/b4-3+,15-5+,67-14+.
What are the key properties of N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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 1683.91 g/mol, XLogP of 8.83, 48 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-[2-[3-[3-[4-[[4-[[(2E,4E)-2-[(E)-4-imidazo[1,2-b]pyridazin-3-ylbut-1-en-3-ynyl]hexa-2,4-dienoyl]amino]-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]-N-[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 126562446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).