ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C19H17F3N4O2 — CID 56941737

IUPACethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3ccc(F)c(F)c3)nn12
InChIInChI=1S/C19H17F3N4O2/c1-2-28-19(27)16-9-23-17-5-6-18(24-26(16)17)25-10-12(20)8-15(25)11-3-4-13(21)14(22)7-11/h3-7,9,12,15H,2,8,10H2,1H3/t12-,15+/m0/s1
InChIKeyZGNPRTXLPQQCBR-SWLSCSKDSA-N
MW390.37 g/mol
LogP3.47
Rot. Bonds4

About ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 56941737) has the molecular formula C19H17F3N4O2 and a molecular weight of 390.37 g/mol. Its IUPAC name is ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID56941737
Molecular FormulaC19H17F3N4O2
Molecular Weight390.37 g/mol
Exact Mass390.13
IUPAC Nameethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3ccc(F)c(F)c3)nn12
InChIInChI=1S/C19H17F3N4O2/c1-2-28-19(27)16-9-23-17-5-6-18(24-26(16)17)25-10-12(20)8-15(25)11-3-4-13(21)14(22)7-11/h3-7,9,12,15H,2,8,10H2,1H3/t12-,15+/m0/s1
InChIKeyZGNPRTXLPQQCBR-SWLSCSKDSA-N
XLogP3.47
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.37
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 56941737) is ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3ccc(F)c(F)c3)nn12.
What is the InChIKey of ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is ZGNPRTXLPQQCBR-SWLSCSKDSA-N. The full InChI is InChI=1S/C19H17F3N4O2/c1-2-28-19(27)16-9-23-17-5-6-18(24-26(16)17)25-10-12(20)8-15(25)11-3-4-13(21)14(22)7-11/h3-7,9,12,15H,2,8,10H2,1H3/t12-,15+/m0/s1.
What are the key properties of ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 390.37 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2R,4S)-2-(3,4-difluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 56941737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).