2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

C23H27F3N6O — CID 56673592

IUPAC2-fluoro-4-[6-(5-fluoropentylamino)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(NCCCCCF)nn23)cc1F
InChIInChI=1S/C23H27F3N6O/c24-8-2-1-3-9-27-21-6-7-22-29-14-20(32(22)31-21)15-4-5-18(19(26)10-15)23(33)30-13-17-11-16(25)12-28-17/h4-7,10,14,16-17,28H,1-3,8-9,11-13H2,(H,27,31)(H,30,33)/t16-,17+/m1/s1
InChIKeyHAADVGFSSKITLQ-SJORKVTESA-N
MW460.50 g/mol
LogP3.52
Rot. Bonds10

About 2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide

2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 56673592) has the molecular formula C23H27F3N6O and a molecular weight of 460.50 g/mol. Its IUPAC name is 2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID56673592
Molecular FormulaC23H27F3N6O
Molecular Weight460.50 g/mol
Exact Mass460.22
IUPAC Name2-fluoro-4-[6-(5-fluoropentylamino)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(NCCCCCF)nn23)cc1F
InChIInChI=1S/C23H27F3N6O/c24-8-2-1-3-9-27-21-6-7-22-29-14-20(32(22)31-21)15-4-5-18(19(26)10-15)23(33)30-13-17-11-16(25)12-28-17/h4-7,10,14,16-17,28H,1-3,8-9,11-13H2,(H,27,31)(H,30,33)/t16-,17+/m1/s1
InChIKeyHAADVGFSSKITLQ-SJORKVTESA-N
XLogP3.52
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.50
LogP ≤ 53.52
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-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 56673592) is 2-fluoro-4-[6-(5-fluoropentylamino)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-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-4-[6-(5-fluoropentylamino)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(NCCCCCF)nn23)cc1F.
What is the InChIKey of 2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is HAADVGFSSKITLQ-SJORKVTESA-N. The full InChI is InChI=1S/C23H27F3N6O/c24-8-2-1-3-9-27-21-6-7-22-29-14-20(32(22)31-21)15-4-5-18(19(26)10-15)23(33)30-13-17-11-16(25)12-28-17/h4-7,10,14,16-17,28H,1-3,8-9,11-13H2,(H,27,31)(H,30,33)/t16-,17+/m1/s1.
What are the key properties of 2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 460.50 g/mol, XLogP of 3.52, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(5-fluoropentylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 56673592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).