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

C24H25ClFN5O — CID 162327807

IUPAC(3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride
SMILESC[C@@H](Oc1ccc2ncc(-c3ccc(N4CC[C@H](N)C4)cc3)n2n1)c1cccc(F)c1.Cl
InChIInChI=1S/C24H24FN5O.ClH/c1-16(18-3-2-4-19(25)13-18)31-24-10-9-23-27-14-22(30(23)28-24)17-5-7-21(8-6-17)29-12-11-20(26)15-29;/h2-10,13-14,16,20H,11-12,15,26H2,1H3;1H/t16-,20+;/m1./s1
InChIKeyZGFLWZPQLIXFGY-PXPMWPIZSA-N
MW453.95 g/mol
LogP4.63
Rot. Bonds5

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

(3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 162327807) has the molecular formula C24H25ClFN5O and a molecular weight of 453.95 g/mol. Its IUPAC name is (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride
PubChem CID162327807
Molecular FormulaC24H25ClFN5O
Molecular Weight453.95 g/mol
Exact Mass453.17
IUPAC Name(3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride
SMILESC[C@@H](Oc1ccc2ncc(-c3ccc(N4CC[C@H](N)C4)cc3)n2n1)c1cccc(F)c1.Cl
InChIInChI=1S/C24H24FN5O.ClH/c1-16(18-3-2-4-19(25)13-18)31-24-10-9-23-27-14-22(30(23)28-24)17-5-7-21(8-6-17)29-12-11-20(26)15-29;/h2-10,13-14,16,20H,11-12,15,26H2,1H3;1H/t16-,20+;/m1./s1
InChIKeyZGFLWZPQLIXFGY-PXPMWPIZSA-N
XLogP4.63
TPSA68.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride (CID 162327807) is (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride is C[C@@H](Oc1ccc2ncc(-c3ccc(N4CC[C@H](N)C4)cc3)n2n1)c1cccc(F)c1.Cl.
What is the InChIKey of (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is ZGFLWZPQLIXFGY-PXPMWPIZSA-N. The full InChI is InChI=1S/C24H24FN5O.ClH/c1-16(18-3-2-4-19(25)13-18)31-24-10-9-23-27-14-22(30(23)28-24)17-5-7-21(8-6-17)29-12-11-20(26)15-29;/h2-10,13-14,16,20H,11-12,15,26H2,1H3;1H/t16-,20+;/m1./s1.
What are the key properties of (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride?
(3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 453.95 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[6-[(1R)-1-(3-fluorophenyl)ethoxy]imidazo[1,2-b]pyridazin-3-yl]phenyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 162327807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).