(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride

C24H23ClFN5O2 — CID 72694305

IUPAC(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride
SMILESC[C@@H](Oc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.Cl
InChIInChI=1S/C24H22FN5O2.ClH/c1-15(17-3-2-4-18(25)11-17)32-23-10-9-22-27-13-21(30(22)28-23)16-5-7-20(8-6-16)29-14-19(26)12-24(29)31;/h2-11,13,15,19H,12,14,26H2,1H3;1H/t15-,19+;/m1./s1
InChIKeyXAPVVGUARFACEY-WSCVZUBPSA-N
MW467.93 g/mol
LogP4.16
Rot. Bonds5

About (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride

(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride (PubChem CID 72694305) has the molecular formula C24H23ClFN5O2 and a molecular weight of 467.93 g/mol. Its IUPAC name is (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride
PubChem CID72694305
Molecular FormulaC24H23ClFN5O2
Molecular Weight467.93 g/mol
Exact Mass467.15
IUPAC Name(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride
SMILESC[C@@H](Oc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.Cl
InChIInChI=1S/C24H22FN5O2.ClH/c1-15(17-3-2-4-18(25)11-17)32-23-10-9-22-27-13-21(30(22)28-23)16-5-7-20(8-6-16)29-14-19(26)12-24(29)31;/h2-11,13,15,19H,12,14,26H2,1H3;1H/t15-,19+;/m1./s1
InChIKeyXAPVVGUARFACEY-WSCVZUBPSA-N
XLogP4.16
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;(2S)-2-hydroxypropanoic acid
CID 160937125
(3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride
CID 162327807
(4S)-4-amino-1-[4-[6-[(3-fluorophenyl)methyl-methylamino]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hexanedioic acid
CID 72694406
(4R)-4-amino-1-(3-fluorophenyl)pyrrolidin-2-one
CID 26365707
(4S)-4-amino-1-[4-[2-(3-fluorophenyl)ethyl]phenyl]pyrrolidin-2-one
CID 68614864
N-[(1R)-1-(3-fluorophenyl)ethyl]-3-[4-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methoxy]phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 118901865
[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
CID 96824663
4-amino-1-[4-(2-methylpropyl)phenyl]pyrrolidin-2-one
CID 82495819
tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate
CID 158177791
methyl 5-(4-amino-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168699445
3-(3-fluorophenyl)-6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[1,2-b]pyridazine
CID 24850546
tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid
CID 175290683

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride (CID 72694305) is (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride is C[C@@H](Oc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.Cl.
What is the InChIKey of (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is XAPVVGUARFACEY-WSCVZUBPSA-N. The full InChI is InChI=1S/C24H22FN5O2.ClH/c1-15(17-3-2-4-18(25)11-17)32-23-10-9-22-27-13-21(30(22)28-23)16-5-7-20(8-6-16)29-14-19(26)12-24(29)31;/h2-11,13,15,19H,12,14,26H2,1H3;1H/t15-,19+;/m1./s1.
What are the key properties of (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride?
(4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 467.93 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 72694305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).