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

C22H25F3N6O — CID 56659740

IUPAC2-fluoro-4-[6-(4-fluorobutylamino)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(NCCCCF)nn23)cc1F
InChIInChI=1S/C22H25F3N6O/c23-7-1-2-8-26-20-5-6-21-28-13-19(31(21)30-20)14-3-4-17(18(25)9-14)22(32)29-12-16-10-15(24)11-27-16/h3-6,9,13,15-16,27H,1-2,7-8,10-12H2,(H,26,30)(H,29,32)/t15-,16+/m1/s1
InChIKeyQPWPFTWJHVWIGR-CVEARBPZSA-N
MW446.48 g/mol
LogP3.13
Rot. Bonds9

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

2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (PubChem CID 56659740) has the molecular formula C22H25F3N6O and a molecular weight of 446.48 g/mol. Its IUPAC name is 2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide
PubChem CID56659740
Molecular FormulaC22H25F3N6O
Molecular Weight446.48 g/mol
Exact Mass446.20
IUPAC Name2-fluoro-4-[6-(4-fluorobutylamino)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(NCCCCF)nn23)cc1F
InChIInChI=1S/C22H25F3N6O/c23-7-1-2-8-26-20-5-6-21-28-13-19(31(21)30-20)14-3-4-17(18(25)9-14)22(32)29-12-16-10-15(24)11-27-16/h3-6,9,13,15-16,27H,1-2,7-8,10-12H2,(H,26,30)(H,29,32)/t15-,16+/m1/s1
InChIKeyQPWPFTWJHVWIGR-CVEARBPZSA-N
XLogP3.13
TPSA83.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 53.13
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-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The IUPAC name of 2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide (CID 56659740) is 2-fluoro-4-[6-(4-fluorobutylamino)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-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The canonical SMILES for 2-fluoro-4-[6-(4-fluorobutylamino)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(NCCCCF)nn23)cc1F.
What is the InChIKey of 2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
The InChIKey is QPWPFTWJHVWIGR-CVEARBPZSA-N. The full InChI is InChI=1S/C22H25F3N6O/c23-7-1-2-8-26-20-5-6-21-28-13-19(31(21)30-20)14-3-4-17(18(25)9-14)22(32)29-12-16-10-15(24)11-27-16/h3-6,9,13,15-16,27H,1-2,7-8,10-12H2,(H,26,30)(H,29,32)/t15-,16+/m1/s1.
What are the key properties of 2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide?
2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide has a molecular weight of 446.48 g/mol, XLogP of 3.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-(4-fluorobutylamino)imidazo[1,2-b]pyridazin-3-yl]-N-[[(2S,4R)-4-fluoropyrrolidin-2-yl]methyl]benzamide is sourced from PubChem (CID 56659740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).