N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide

C₂₆H₂₆ClFN₆O₃ — CID 155091336

About N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide

N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 155091336) has the molecular formula C₂₆H₂₆ClFN₆O₃ and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide
• PubChem CID: 155091336
• Molecular Formula: C₂₆H₂₆ClFN₆O₃
• Molecular Weight: 524.98 g/mol
• Exact Mass: 524.17
• IUPAC Name: N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide
• SMILES: CNCC(=O)Nc1cn2nc(-c3cc(F)c(C)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)ccc2n1
• InChI: InChI=1S/C26H26ClFN6O3/c1-15-19(26(37)30-10-9-22(35)16-3-5-18(27)6-4-16)11-17(12-20(15)28)21-7-8-24-31-23(14-34(24)33-21)32-25(36)13-29-2/h3-8,11-12,14,22,29,35H,9-10,13H2,1-2H3,(H,30,37)(H,32,36)/t22-/m0/s1
• InChIKey: UHWHFEBBZVWUQK-QFIPXVFZSA-N
• XLogP: 3.51
• TPSA: 120.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.98
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?

The IUPAC name of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide (CID 155091336) is N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide.

What is the SMILES notation for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?

The canonical SMILES for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide is CNCC(=O)Nc1cn2nc(-c3cc(F)c(C)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)ccc2n1.

What is the InChIKey of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?

The InChIKey is UHWHFEBBZVWUQK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26ClFN6O3/c1-15-19(26(37)30-10-9-22(35)16-3-5-18(27)6-4-16)11-17(12-20(15)28)21-7-8-24-31-23(14-34(24)33-21)32-25(36)13-29-2/h3-8,11-12,14,22,29,35H,9-10,13H2,1-2H3,(H,30,37)(H,32,36)/t22-/m0/s1.

What are the key properties of N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?

N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 524.98 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 155091336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155091336 — identifiers, structure, computed properties (public domain)

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