ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C19H19FN4O3 — CID 66684323

IUPACethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N3CC[C@H](O)C3c3cccc(F)c3)nn12
InChIInChI=1S/C19H19FN4O3/c1-2-27-19(26)14-11-21-16-6-7-17(22-24(14)16)23-9-8-15(25)18(23)12-4-3-5-13(20)10-12/h3-7,10-11,15,18,25H,2,8-9H2,1H3/t15-,18?/m0/s1
InChIKeyFPWHCMYQOFVHBV-BUSXIPJBSA-N
MW370.38 g/mol
LogP2.36
Rot. Bonds4

About ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 66684323) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID66684323
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Nameethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N3CC[C@H](O)C3c3cccc(F)c3)nn12
InChIInChI=1S/C19H19FN4O3/c1-2-27-19(26)14-11-21-16-6-7-17(22-24(14)16)23-9-8-15(25)18(23)12-4-3-5-13(20)10-12/h3-7,10-11,15,18,25H,2,8-9H2,1H3/t15-,18?/m0/s1
InChIKeyFPWHCMYQOFVHBV-BUSXIPJBSA-N
XLogP2.36
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 66684323) is ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2ccc(N3CC[C@H](O)C3c3cccc(F)c3)nn12.
What is the InChIKey of ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is FPWHCMYQOFVHBV-BUSXIPJBSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-2-27-19(26)14-11-21-16-6-7-17(22-24(14)16)23-9-8-15(25)18(23)12-4-3-5-13(20)10-12/h3-7,10-11,15,18,25H,2,8-9H2,1H3/t15-,18?/m0/s1.
What are the key properties of ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 370.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3S)-2-(3-fluorophenyl)-3-hydroxypyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 66684323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).