ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C19H19FN4O2 — CID 87106029

IUPACethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILES[2H]C1([2H])C(c2cccc(F)c2)N(c2ccc3ncc(C(=O)OCC)n3n2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C19H19FN4O2/c1-2-26-19(25)16-12-21-17-8-9-18(22-24(16)17)23-10-4-7-15(23)13-5-3-6-14(20)11-13/h3,5-6,8-9,11-12,15H,2,4,7,10H2,1H3/i4D2,7D2,10D2
InChIKeyQIYWLXDVGZBKTK-OBMDMRDBSA-N
MW360.42 g/mol
LogP3.39
Rot. Bonds4

About ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 87106029) has the molecular formula C19H19FN4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID87106029
Molecular FormulaC19H19FN4O2
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Nameethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILES[2H]C1([2H])C(c2cccc(F)c2)N(c2ccc3ncc(C(=O)OCC)n3n2)C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C19H19FN4O2/c1-2-26-19(25)16-12-21-17-8-9-18(22-24(16)17)23-10-4-7-15(23)13-5-3-6-14(20)11-13/h3,5-6,8-9,11-12,15H,2,4,7,10H2,1H3/i4D2,7D2,10D2
InChIKeyQIYWLXDVGZBKTK-OBMDMRDBSA-N
XLogP3.39
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 6-[2-(3-fluorophenyl)piperidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
CID 66684898
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 66684546
6-[(4S)-4-fluoro-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 66694368
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carbonyl chloride
CID 86663106
6-[(3R)-3-(3-fluorophenyl)morpholin-4-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941872
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(2-methylpropan-2-yl)oxy]imidazo[1,2-b]pyridazine-3-carboxamide
CID 87106081
6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)imidazo[1,2-b]pyridazine-3-carboxamide
CID 56940863
6-[2-(3-fluorophenyl)pyrrolidin-1-yl]-N-[(2R)-1-hydroxy-3-methylbutan-2-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 163760831
N-(2,2-difluoroethyl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 56941155
3-(3-fluorophenyl)-1-[6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazin-3-yl]prop-2-en-1-one
CID 66684657
N-(3-fluoro-4-(111C)methoxyphenyl)-6-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 166720707
ethyl 6-[(5-fluoro-2-hydroxyphenyl)methyl-methylamino]imidazo[1,2-b]pyridazine-3-carboxylate
CID 118256556

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 87106029) is ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is [2H]C1([2H])C(c2cccc(F)c2)N(c2ccc3ncc(C(=O)OCC)n3n2)C([2H])([2H])C1([2H])[2H].
What is the InChIKey of ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is QIYWLXDVGZBKTK-OBMDMRDBSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-2-26-19(25)16-12-21-17-8-9-18(22-24(16)17)23-10-4-7-15(23)13-5-3-6-14(20)11-13/h3,5-6,8-9,11-12,15H,2,4,7,10H2,1H3/i4D2,7D2,10D2.
What are the key properties of ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 360.42 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2,2,3,3,4,4-hexadeuterio-5-(3-fluorophenyl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 87106029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).