4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

C22H24F2N6O — CID 53363921

IUPAC4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F
InChIInChI=1S/C22H24F2N6O/c23-14-9-16(25-10-14)11-27-22(31)17-5-4-13(8-18(17)24)19-12-26-21-7-6-20(29-30(19)21)28-15-2-1-3-15/h4-8,12,14-16,25H,1-3,9-11H2,(H,27,31)(H,28,29)/t14-,16+/m1/s1
InChIKeyLJFXUILWGUDNNB-ZBFHGGJFSA-N
MW426.47 g/mol
LogP2.93
Rot. Bonds6

About 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 53363921) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID53363921
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F
InChIInChI=1S/C22H24F2N6O/c23-14-9-16(25-10-14)11-27-22(31)17-5-4-13(8-18(17)24)19-12-26-21-7-6-20(29-30(19)21)28-15-2-1-3-15/h4-8,12,14-16,25H,1-3,9-11H2,(H,27,31)(H,28,29)/t14-,16+/m1/s1
InChIKeyLJFXUILWGUDNNB-ZBFHGGJFSA-N
XLogP2.93
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 53363921) is 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F.
What is the InChIKey of 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is LJFXUILWGUDNNB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H24F2N6O/c23-14-9-16(25-10-14)11-27-22(31)17-5-4-13(8-18(17)24)19-12-26-21-7-6-20(29-30(19)21)28-15-2-1-3-15/h4-8,12,14-16,25H,1-3,9-11H2,(H,27,31)(H,28,29)/t14-,16+/m1/s1.
What are the key properties of 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 426.47 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclobutylamino)imidazo[1,2-b]pyridazin-3-yl]-2-fluoro-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 53363921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).