ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate

C22H21FN6O2 — CID 71278152

IUPACethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCCOC(=O)c1cc(N2CC[C@@H](F)C2)nn2cc(-c3nc4ccccc4nc3C)nc12
InChIInChI=1S/C22H21FN6O2/c1-3-31-22(30)15-10-19(28-9-8-14(23)11-28)27-29-12-18(26-21(15)29)20-13(2)24-16-6-4-5-7-17(16)25-20/h4-7,10,12,14H,3,8-9,11H2,1-2H3/t14-/m1/s1
InChIKeyGFDBAHMKURIAHO-CQSZACIVSA-N
MW420.45 g/mol
LogP3.37
Rot. Bonds4

About ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate

ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate (PubChem CID 71278152) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate
PubChem CID71278152
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Nameethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate
SMILESCCOC(=O)c1cc(N2CC[C@@H](F)C2)nn2cc(-c3nc4ccccc4nc3C)nc12
InChIInChI=1S/C22H21FN6O2/c1-3-31-22(30)15-10-19(28-9-8-14(23)11-28)27-29-12-18(26-21(15)29)20-13(2)24-16-6-4-5-7-17(16)25-20/h4-7,10,12,14H,3,8-9,11H2,1-2H3/t14-/m1/s1
InChIKeyGFDBAHMKURIAHO-CQSZACIVSA-N
XLogP3.37
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate?
The IUPAC name of ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate (CID 71278152) is ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate.
What is the SMILES notation for ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate?
The canonical SMILES for ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate is CCOC(=O)c1cc(N2CC[C@@H](F)C2)nn2cc(-c3nc4ccccc4nc3C)nc12.
What is the InChIKey of ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate?
The InChIKey is GFDBAHMKURIAHO-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-3-31-22(30)15-10-19(28-9-8-14(23)11-28)27-29-12-18(26-21(15)29)20-13(2)24-16-6-4-5-7-17(16)25-20/h4-7,10,12,14H,3,8-9,11H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate?
ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate has a molecular weight of 420.45 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3R)-3-fluoropyrrolidin-1-yl]-2-(3-methylquinoxalin-2-yl)imidazo[1,2-b]pyridazine-8-carboxylate is sourced from PubChem (CID 71278152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).