2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide

C42H35F2N12O4+ — CID 123850657

IUPAC2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide
SMILESO=C(Nc1cc[n+](C2CN(c3cc(C(=O)Nc4cccnc4)c4nc(-c5ccccc5F)cn4n3)CCO2)cc1)c1cc(NCCO)nn2cc(-c3ccccc3F)nc12
InChIInChI=1S/C42H34F2N12O4/c43-32-9-3-1-7-28(32)34-23-55-39(49-34)30(20-36(51-55)46-14-18-57)41(58)47-26-11-15-53(16-12-26)38-25-54(17-19-60-38)37-21-31(42(59)48-27-6-5-13-45-22-27)40-50-35(24-56(40)52-37)29-8-2-4-10-33(29)44/h1-13,15-16,20-24,38,57H,14,17-19,25H2,(H2,46,48,51,59)/p+1
InChIKeyOGYNOGADWCVVBI-UHFFFAOYSA-O
MW809.82 g/mol
LogP5.01
Rot. Bonds11

About 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide

2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide (PubChem CID 123850657) has the molecular formula C42H35F2N12O4+ and a molecular weight of 809.82 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide
PubChem CID123850657
Molecular FormulaC42H35F2N12O4+
Molecular Weight809.82 g/mol
Exact Mass809.29
IUPAC Name2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide
SMILESO=C(Nc1cc[n+](C2CN(c3cc(C(=O)Nc4cccnc4)c4nc(-c5ccccc5F)cn4n3)CCO2)cc1)c1cc(NCCO)nn2cc(-c3ccccc3F)nc12
InChIInChI=1S/C42H34F2N12O4/c43-32-9-3-1-7-28(32)34-23-55-39(49-34)30(20-36(51-55)46-14-18-57)41(58)47-26-11-15-53(16-12-26)38-25-54(17-19-60-38)37-21-31(42(59)48-27-6-5-13-45-22-27)40-50-35(24-56(40)52-37)29-8-2-4-10-33(29)44/h1-13,15-16,20-24,38,57H,14,17-19,25H2,(H2,46,48,51,59)/p+1
InChIKeyOGYNOGADWCVVBI-UHFFFAOYSA-O
XLogP5.01
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.82
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide with MolForge

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Related Compounds

1-(4-{4-Morpholin-4-yl-1-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-1h-pyrazolo[3,4-d]pyrimidin-6-yl}phenyl)-3-pyridin-4-ylurea
CID 44182308
1-methyl-4-(morpholine-4-carbonyl)-N-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-5-carboxamide
CID 51034710
GSK-3|A inhibitor 13
CID 134551592
5-methyl-4-[2-methyl-5-[(2-morpholin-4-ylpyridine-4-carbonyl)amino]anilino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 44450009
US10774086, Example 17
CID 134551553
US10774086, Example 13
CID 134551589
US10774086, Example 9
CID 134551591
US10774086, Example 25
CID 134551606
US10774086, Example 12
CID 134551927
US10774086, Example 18
CID 134551945
US10774086, Example 26
CID 139465943
2-(2,6-dioxopiperidin-3-yl)-4-[2-[3-[4-[6-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethylamino]isoindole-1,3-dione
CID 146410727

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide (CID 123850657) is 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide is O=C(Nc1cc[n+](C2CN(c3cc(C(=O)Nc4cccnc4)c4nc(-c5ccccc5F)cn4n3)CCO2)cc1)c1cc(NCCO)nn2cc(-c3ccccc3F)nc12.
What is the InChIKey of 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide?
The InChIKey is OGYNOGADWCVVBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H34F2N12O4/c43-32-9-3-1-7-28(32)34-23-55-39(49-34)30(20-36(51-55)46-14-18-57)41(58)47-26-11-15-53(16-12-26)38-25-54(17-19-60-38)37-21-31(42(59)48-27-6-5-13-45-22-27)40-50-35(24-56(40)52-37)29-8-2-4-10-33(29)44/h1-13,15-16,20-24,38,57H,14,17-19,25H2,(H2,46,48,51,59)/p+1.
What are the key properties of 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide?
2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide has a molecular weight of 809.82 g/mol, XLogP of 5.01, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[1-[4-[2-(2-fluorophenyl)-8-(pyridin-3-ylcarbamoyl)imidazo[1,2-b]pyridazin-6-yl]morpholin-2-yl]pyridin-1-ium-4-yl]-6-(2-hydroxyethylamino)imidazo[1,2-b]pyridazine-8-carboxamide is sourced from PubChem (CID 123850657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).