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

C21H23F3N6O — CID 56676914

IUPAC2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCCCF)nn23)cc1F
InChIInChI=1S/C21H23F3N6O/c22-6-1-7-25-19-4-5-20-27-12-18(30(20)29-19)13-2-3-16(17(24)8-13)21(31)28-11-15-9-14(23)10-26-15/h2-5,8,12,14-15,26H,1,6-7,9-11H2,(H,25,29)(H,28,31)/t14-,15+/m1/s1
InChIKeyWCGKVUGNISNLJH-CABCVRRESA-N
MW432.45 g/mol
LogP2.74
Rot. Bonds8

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

2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 56676914) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID56676914
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCCCF)nn23)cc1F
InChIInChI=1S/C21H23F3N6O/c22-6-1-7-25-19-4-5-20-27-12-18(30(20)29-19)13-2-3-16(17(24)8-13)21(31)28-11-15-9-14(23)10-26-15/h2-5,8,12,14-15,26H,1,6-7,9-11H2,(H,25,29)(H,28,31)/t14-,15+/m1/s1
InChIKeyWCGKVUGNISNLJH-CABCVRRESA-N
XLogP2.74
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 56676914) is 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.
What is the SMILES notation for 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NCCCF)nn23)cc1F.
What is the InChIKey of 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is WCGKVUGNISNLJH-CABCVRRESA-N. The full InChI is InChI=1S/C21H23F3N6O/c22-6-1-7-25-19-4-5-20-27-12-18(30(20)29-19)13-2-3-16(17(24)8-13)21(31)28-11-15-9-14(23)10-26-15/h2-5,8,12,14-15,26H,1,6-7,9-11H2,(H,25,29)(H,28,31)/t14-,15+/m1/s1.
What are the key properties of 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 432.45 g/mol, XLogP of 2.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(3-fluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 56676914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).