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

IUPACN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCNCC(=O)Nc1cn2nc(-c3cc(F)c(C)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)ccc2n1
InChIInChI=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
InChIKeyUHWHFEBBZVWUQK-QFIPXVFZSA-N
MW524.98 g/mol
LogP3.51
Rot. Bonds9

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 NameN-[(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 CID155091336
Molecular FormulaC26H26ClFN6O3
Molecular Weight524.98 g/mol
Exact Mass524.17
IUPAC NameN-[(3S)-3-(4-chlorophenyl)-3-hydroxypropyl]-3-fluoro-2-methyl-5-[2-[[2-(methylamino)acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCNCC(=O)Nc1cn2nc(-c3cc(F)c(C)c(C(=O)NCC[C@H](O)c4ccc(Cl)cc4)c3)ccc2n1
InChIInChI=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
InChIKeyUHWHFEBBZVWUQK-QFIPXVFZSA-N
XLogP3.51
TPSA120.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
N-(2-dimethylamino-ethyl)-3-[6-[3-(hydroxymethyl) phenyl]imidazo [1,2-b]pyridazin-3-yl]benzamide
CID 117769500
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
WO2022086828, Example 2
CID 163265561
WO2022086828, Example 108
CID 163265626
WO2022086828, Example 298
CID 163265631
WO2022086828, Example 212
CID 163265650
WO2022086828, Example 120
CID 163265656
WO2022086828, Example 53
CID 163265671
WO2022086828, Example 315
CID 163265758
WO2022086828, Example 30
CID 163265765
WO2022086828, Example 54
CID 164740498

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).