[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol

C51H53F2N13O2 — CID 87242687

IUPAC[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol
SMILESCN(C)[C@@H]1CCN(C(=O)c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1.OCCNc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccn1
InChIInChI=1S/C28H30FN7O.C23H23FN6O/c1-33(2)21-13-15-34(18-21)28(37)23-9-4-8-22(31-23)25-17-30-26-11-12-27(32-36(25)26)35-14-5-10-24(35)19-6-3-7-20(29)16-19;24-18-4-1-3-16(13-18)19-5-2-11-29(19)23-7-6-22-27-15-20(30(22)28-23)17-8-9-25-21(14-17)26-10-12-31/h3-4,6-9,11-12,16-17,21,24H,5,10,13-15,18H2,1-2H3;1,3-4,6-9,13-15,19,31H,2,5,10-12H2,(H,25,26)/t21-,24?;/m1./s1
InChIKeySHKRFKVFTUGCSE-TXMHOICOSA-N
MW918.07 g/mol
LogP7.72
Rot. Bonds11

About [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol

[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol (PubChem CID 87242687) has the molecular formula C51H53F2N13O2 and a molecular weight of 918.07 g/mol. Its IUPAC name is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol
PubChem CID87242687
Molecular FormulaC51H53F2N13O2
Molecular Weight918.07 g/mol
Exact Mass917.44
IUPAC Name[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol
SMILESCN(C)[C@@H]1CCN(C(=O)c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1.OCCNc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccn1
InChIInChI=1S/C28H30FN7O.C23H23FN6O/c1-33(2)21-13-15-34(18-21)28(37)23-9-4-8-22(31-23)25-17-30-26-11-12-27(32-36(25)26)35-14-5-10-24(35)19-6-3-7-20(29)16-19;24-18-4-1-3-16(13-18)19-5-2-11-29(19)23-7-6-22-27-15-20(30(22)28-23)17-8-9-25-21(14-17)26-10-12-31/h3-4,6-9,11-12,16-17,21,24H,5,10,13-15,18H2,1-2H3;1,3-4,6-9,13-15,19,31H,2,5,10-12H2,(H,25,26)/t21-,24?;/m1./s1
InChIKeySHKRFKVFTUGCSE-TXMHOICOSA-N
XLogP7.72
TPSA148.45 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500918.07
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol (CID 87242687) is [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol is CN(C)[C@@H]1CCN(C(=O)c2cccc(-c3cnc4ccc(N5CCCC5c5cccc(F)c5)nn34)n2)C1.OCCNc1cc(-c2cnc3ccc(N4CCCC4c4cccc(F)c4)nn23)ccn1.
What is the InChIKey of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is SHKRFKVFTUGCSE-TXMHOICOSA-N. The full InChI is InChI=1S/C28H30FN7O.C23H23FN6O/c1-33(2)21-13-15-34(18-21)28(37)23-9-4-8-22(31-23)25-17-30-26-11-12-27(32-36(25)26)35-14-5-10-24(35)19-6-3-7-20(29)16-19;24-18-4-1-3-16(13-18)19-5-2-11-29(19)23-7-6-22-27-15-20(30(22)28-23)17-8-9-25-21(14-17)26-10-12-31/h3-4,6-9,11-12,16-17,21,24H,5,10,13-15,18H2,1-2H3;1,3-4,6-9,13-15,19,31H,2,5,10-12H2,(H,25,26)/t21-,24?;/m1./s1.
What are the key properties of [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol?
[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 918.07 g/mol, XLogP of 7.72, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[6-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]methanone;2-[[4-[6-[2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 87242687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).