6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol

C29H34FN5O3 — CID 144738070

IUPAC6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1cccc(C)c1O.C[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc3nccn3n2)C1.NC=O
InChIInChI=1S/C17H17FN4.C11H14O2.CH3NO/c1-12-9-15(13-3-2-4-14(18)10-13)21(11-12)17-6-5-16-19-7-8-22(16)20-17;1-8(2)7-13-10-6-4-5-9(3)11(10)12;2-1-3/h2-8,10,12,15H,9,11H2,1H3;4-6,12H,1,7H2,2-3H3;1H,(H2,2,3)/t12-,15+;;/m0../s1
InChIKeyRYIMKJZBHCSWMU-XQFYMRMDSA-N
MW519.62 g/mol
LogP5.21
Rot. Bonds5

About 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol

6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol (PubChem CID 144738070) has the molecular formula C29H34FN5O3 and a molecular weight of 519.62 g/mol. Its IUPAC name is 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol.

Molecular Properties

Compound Name6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol
PubChem CID144738070
Molecular FormulaC29H34FN5O3
Molecular Weight519.62 g/mol
Exact Mass519.26
IUPAC Name6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol
SMILESC=C(C)COc1cccc(C)c1O.C[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc3nccn3n2)C1.NC=O
InChIInChI=1S/C17H17FN4.C11H14O2.CH3NO/c1-12-9-15(13-3-2-4-14(18)10-13)21(11-12)17-6-5-16-19-7-8-22(16)20-17;1-8(2)7-13-10-6-4-5-9(3)11(10)12;2-1-3/h2-8,10,12,15H,9,11H2,1H3;4-6,12H,1,7H2,2-3H3;1H,(H2,2,3)/t12-,15+;;/m0../s1
InChIKeyRYIMKJZBHCSWMU-XQFYMRMDSA-N
XLogP5.21
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.62
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(5R)-5-(3-fluorophenyl)-1-imidazo[1,2-b]pyridazin-6-ylpyrrolidin-3-yl]-1-N-methylbenzene-1,2-dicarboxamide;molecular hydrogen
CID 144738620
2-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]-5-nitropyridine
CID 153404148
6-[3,3,4,4-tetrafluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
CID 87111602
6-[(4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 66694368
5-(3-fluorophenyl)-1-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-ol
CID 128975461
(3R,5S)-5-(3-fluorophenyl)-1-(2-methylpyrazolo[1,5-a]pyrazin-4-yl)pyrrolidin-3-ol
CID 129480601
2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone
CID 119329380
ethyl 6-[2-(3-fluorophenyl)piperidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684898
2-amino-1-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]ethanone;hydrochloride
CID 119329379
ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 87106029
[6-(2-amino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl]-[2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]methanone
CID 176905754
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl chloride
CID 86663106

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol?
The IUPAC name of 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol (CID 144738070) is 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol.
What is the SMILES notation for 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol?
The canonical SMILES for 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol is C=C(C)COc1cccc(C)c1O.C[C@H]1C[C@H](c2cccc(F)c2)N(c2ccc3nccn3n2)C1.NC=O.
What is the InChIKey of 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol?
The InChIKey is RYIMKJZBHCSWMU-XQFYMRMDSA-N. The full InChI is InChI=1S/C17H17FN4.C11H14O2.CH3NO/c1-12-9-15(13-3-2-4-14(18)10-13)21(11-12)17-6-5-16-19-7-8-22(16)20-17;1-8(2)7-13-10-6-4-5-9(3)11(10)12;2-1-3/h2-8,10,12,15H,9,11H2,1H3;4-6,12H,1,7H2,2-3H3;1H,(H2,2,3)/t12-,15+;;/m0../s1.
What are the key properties of 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol?
6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol has a molecular weight of 519.62 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,4S)-2-(3-fluorophenyl)-4-methylpyrrolidin-1-yl]imidazo[1,2-b]pyridazine;formamide;2-methyl-6-(2-methylprop-2-enoxy)phenol is sourced from PubChem (CID 144738070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).