3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene

C26H24Cl2FN5O2 — CID 144738243

About 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene

3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene (PubChem CID 144738243) has the molecular formula C26H24Cl2FN5O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene.

Molecular Properties

• Compound Name: 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene
• PubChem CID: 144738243
• Molecular Formula: C26H24Cl2FN5O2
• Molecular Weight: 528.42 g/mol
• Exact Mass: 527.13
• IUPAC Name: 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene
• SMILES: C/C=C/c1cnc2ccc(N3CC[C@H](NC(=O)c4cc(Cl)cc(Cl)c4O)C3)nn12.Fc1ccccc1
• InChI: InChI=1S/C20H19Cl2N5O2.C6H5F/c1-2-3-14-10-23-17-4-5-18(25-27(14)17)26-7-6-13(11-26)24-20(29)15-8-12(21)9-16(22)19(15)28;7-6-4-2-1-3-5-6/h2-5,8-10,13,28H,6-7,11H2,1H3,(H,24,29);1-5H/b3-2+;/t13-;/m0./s1
• InChIKey: UXVILVMDYDMKTH-FFIVRJJVSA-N
• XLogP: 5.61
• TPSA: 82.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.42
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene?

The IUPAC name of 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene (CID 144738243) is 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene.

What is the SMILES notation for 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene?

The canonical SMILES for 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene is C/C=C/c1cnc2ccc(N3CC[C@H](NC(=O)c4cc(Cl)cc(Cl)c4O)C3)nn12.Fc1ccccc1.

What is the InChIKey of 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene?

The InChIKey is UXVILVMDYDMKTH-FFIVRJJVSA-N. The full InChI is InChI=1S/C20H19Cl2N5O2.C6H5F/c1-2-3-14-10-23-17-4-5-18(25-27(14)17)26-7-6-13(11-26)24-20(29)15-8-12(21)9-16(22)19(15)28;7-6-4-2-1-3-5-6/h2-5,8-10,13,28H,6-7,11H2,1H3,(H,24,29);1-5H/b3-2+;/t13-;/m0./s1.

What are the key properties of 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene?

3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene has a molecular weight of 528.42 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-2-hydroxy-N-[(3S)-1-[3-[(E)-prop-1-enyl]imidazo[1,2-b]pyridazin-6-yl]pyrrolidin-3-yl]benzamide;fluorobenzene is sourced from PubChem (CID 144738243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).