ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C20H17F2N5O2 — CID 56941598

IUPACethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(C#N)c3)nn12
InChIInChI=1S/C20H17F2N5O2/c1-2-29-20(28)17-10-24-18-3-4-19(25-27(17)18)26-11-15(22)8-16(26)13-5-12(9-23)6-14(21)7-13/h3-7,10,15-16H,2,8,11H2,1H3/t15-,16+/m0/s1
InChIKeyIIENAOJTYGKOGS-JKSUJKDBSA-N
MW397.39 g/mol
LogP3.21
Rot. Bonds4

About ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate

ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 56941598) has the molecular formula C20H17F2N5O2 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
PubChem CID56941598
Molecular FormulaC20H17F2N5O2
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Nameethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(C#N)c3)nn12
InChIInChI=1S/C20H17F2N5O2/c1-2-29-20(28)17-10-24-18-3-4-19(25-27(17)18)26-11-15(22)8-16(26)13-5-12(9-23)6-14(21)7-13/h3-7,10,15-16H,2,8,11H2,1H3/t15-,16+/m0/s1
InChIKeyIIENAOJTYGKOGS-JKSUJKDBSA-N
XLogP3.21
TPSA83.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The IUPAC name of ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 56941598) is ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate.
What is the SMILES notation for ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The canonical SMILES for ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cc(C#N)c3)nn12.
What is the InChIKey of ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
The InChIKey is IIENAOJTYGKOGS-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H17F2N5O2/c1-2-29-20(28)17-10-24-18-3-4-19(25-27(17)18)26-11-15(22)8-16(26)13-5-12(9-23)6-14(21)7-13/h3-7,10,15-16H,2,8,11H2,1H3/t15-,16+/m0/s1.
What are the key properties of ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate?
ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2R,4S)-2-(3-cyano-5-fluorophenyl)-4-fluoropyrrolidin-1-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 56941598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).