(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

C27H28FN5O5 — CID 160937125

IUPAC(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
SMILESC[C@@H](Oc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.C[C@H](O)C(=O)O
InChIInChI=1S/C24H22FN5O2.C3H6O3/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;1-2(4)3(5)6/h2-11,13,15,19H,12,14,26H2,1H3;2,4H,1H3,(H,5,6)/t15-,19+;2-/m10/s1
InChIKeySUAFQFLEPLALCC-TWLXCZLCSA-N
MW521.55 g/mol
LogP3.19
Rot. Bonds6

About (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

(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 (PubChem CID 160937125) has the molecular formula C27H28FN5O5 and a molecular weight of 521.55 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;(2S)-2-hydroxypropanoic acid.

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;(2S)-2-hydroxypropanoic acid
PubChem CID160937125
Molecular FormulaC27H28FN5O5
Molecular Weight521.55 g/mol
Exact Mass521.21
IUPAC Name(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
SMILESC[C@@H](Oc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.C[C@H](O)C(=O)O
InChIInChI=1S/C24H22FN5O2.C3H6O3/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;1-2(4)3(5)6/h2-11,13,15,19H,12,14,26H2,1H3;2,4H,1H3,(H,5,6)/t15-,19+;2-/m10/s1
InChIKeySUAFQFLEPLALCC-TWLXCZLCSA-N
XLogP3.19
TPSA143.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.55
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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;hydrochloride
CID 72694305
(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
[(1R)-1-(3-fluorophenyl)ethyl] (3S)-5-oxo-1-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
CID 96824663
(4S)-4-amino-1-[4-[2-(3-fluorophenyl)ethyl]phenyl]pyrrolidin-2-one
CID 68614864
tert-butyl 2-[1-[4-[6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]-5-oxopyrrolidin-3-yl]acetate
CID 158177791
4-amino-1-[4-(2-methylpropyl)phenyl]pyrrolidin-2-one
CID 82495819
tert-butyl-[1-[4-[6-[1-(3-fluorophenyl)ethylamino]imidazo[1,2-b]pyridazin-3-yl]phenoxy]propan-2-yl]carbamic acid
CID 175290683
methyl 5-(4-amino-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168699445
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
(3R)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 39958266

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;(2S)-2-hydroxypropanoic acid?
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;(2S)-2-hydroxypropanoic acid (CID 160937125) is (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.
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;(2S)-2-hydroxypropanoic acid?
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;(2S)-2-hydroxypropanoic acid is C[C@@H](Oc1ccc2ncc(-c3ccc(N4C[C@@H](N)CC4=O)cc3)n2n1)c1cccc(F)c1.C[C@H](O)C(=O)O.
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;(2S)-2-hydroxypropanoic acid?
The InChIKey is SUAFQFLEPLALCC-TWLXCZLCSA-N. The full InChI is InChI=1S/C24H22FN5O2.C3H6O3/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;1-2(4)3(5)6/h2-11,13,15,19H,12,14,26H2,1H3;2,4H,1H3,(H,5,6)/t15-,19+;2-/m10/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;(2S)-2-hydroxypropanoic acid?
(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 has a molecular weight of 521.55 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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;(2S)-2-hydroxypropanoic acid is sourced from PubChem (CID 160937125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).