1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one

C55H49F2N16O+ — CID 87551145

IUPAC1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one
SMILESCc1[nH]ncc1C(CCN(c1ccc2ncc(-c3ccccc3)n2n1)[N+]1(CCNc2ccc3ncc(-c4ccccc4)n3n2)CCNC1=O)N(Cc1ccc(F)cc1F)c1ccc2ncc(-c3ccccc3)n2n1
InChIInChI=1S/C55H48F2N16O/c1-37-43(32-63-64-37)45(68(36-41-17-18-42(56)31-44(41)57)53-23-21-51-61-34-47(71(51)66-53)39-13-7-3-8-14-39)25-28-69(54-24-22-52-62-35-48(72(52)67-54)40-15-9-4-10-16-40)73(30-27-59-55(73)74)29-26-58-49-19-20-50-60-33-46(70(50)65-49)38-11-5-2-6-12-38/h2-24,31-35,45H,25-30,36H2,1H3,(H2-,58,59,63,64,65,74)/p+1
InChIKeyZDSWZIIWIMWOGD-UHFFFAOYSA-O
MW988.10 g/mol
LogP9.34
Rot. Bonds17

About 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one

1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one (PubChem CID 87551145) has the molecular formula C55H49F2N16O+ and a molecular weight of 988.10 g/mol. Its IUPAC name is 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one.

Molecular Properties

Compound Name1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one
PubChem CID87551145
Molecular FormulaC55H49F2N16O+
Molecular Weight988.10 g/mol
Exact Mass987.42
IUPAC Name1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one
SMILESCc1[nH]ncc1C(CCN(c1ccc2ncc(-c3ccccc3)n2n1)[N+]1(CCNc2ccc3ncc(-c4ccccc4)n3n2)CCNC1=O)N(Cc1ccc(F)cc1F)c1ccc2ncc(-c3ccccc3)n2n1
InChIInChI=1S/C55H48F2N16O/c1-37-43(32-63-64-37)45(68(36-41-17-18-42(56)31-44(41)57)53-23-21-51-61-34-47(71(51)66-53)39-13-7-3-8-14-39)25-28-69(54-24-22-52-62-35-48(72(52)67-54)40-15-9-4-10-16-40)73(30-27-59-55(73)74)29-26-58-49-19-20-50-60-33-46(70(50)65-49)38-11-5-2-6-12-38/h2-24,31-35,45H,25-30,36H2,1H3,(H2-,58,59,63,64,65,74)/p+1
InChIKeyZDSWZIIWIMWOGD-UHFFFAOYSA-O
XLogP9.34
TPSA166.86 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500988.10
LogP ≤ 59.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one?
The IUPAC name of 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one (CID 87551145) is 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one.
What is the SMILES notation for 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one?
The canonical SMILES for 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one is Cc1[nH]ncc1C(CCN(c1ccc2ncc(-c3ccccc3)n2n1)[N+]1(CCNc2ccc3ncc(-c4ccccc4)n3n2)CCNC1=O)N(Cc1ccc(F)cc1F)c1ccc2ncc(-c3ccccc3)n2n1.
What is the InChIKey of 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one?
The InChIKey is ZDSWZIIWIMWOGD-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H48F2N16O/c1-37-43(32-63-64-37)45(68(36-41-17-18-42(56)31-44(41)57)53-23-21-51-61-34-47(71(51)66-53)39-13-7-3-8-14-39)25-28-69(54-24-22-52-62-35-48(72(52)67-54)40-15-9-4-10-16-40)73(30-27-59-55(73)74)29-26-58-49-19-20-50-60-33-46(70(50)65-49)38-11-5-2-6-12-38/h2-24,31-35,45H,25-30,36H2,1H3,(H2-,58,59,63,64,65,74)/p+1.
What are the key properties of 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one?
1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one has a molecular weight of 988.10 g/mol, XLogP of 9.34, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2,4-difluorophenyl)methyl-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-3-(5-methyl-1H-pyrazol-4-yl)propyl]-(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]-1-[2-[(3-phenylimidazo[1,2-b]pyridazin-6-yl)amino]ethyl]imidazolidin-1-ium-2-one is sourced from PubChem (CID 87551145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).