2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide

C31H32F4N6O3 — CID 155090224

IUPAC2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCc1ccc([C@H](O)CCNC(=O)c2cccc(-c3ccc4nc(NC(=O)CN5CCC(C(F)(F)F)CC5)cn4n3)c2F)cc1
InChIInChI=1S/C31H32F4N6O3/c1-19-5-7-20(8-6-19)25(42)11-14-36-30(44)23-4-2-3-22(29(23)32)24-9-10-27-37-26(17-41(27)39-24)38-28(43)18-40-15-12-21(13-16-40)31(33,34)35/h2-10,17,21,25,42H,11-16,18H2,1H3,(H,36,44)(H,38,43)/t25-/m1/s1
InChIKeyXSASZNIZHSCWEN-RUZDIDTESA-N
MW612.63 g/mol
LogP4.91
Rot. Bonds9

About 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide

2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide (PubChem CID 155090224) has the molecular formula C31H32F4N6O3 and a molecular weight of 612.63 g/mol. Its IUPAC name is 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide
PubChem CID155090224
Molecular FormulaC31H32F4N6O3
Molecular Weight612.63 g/mol
Exact Mass612.25
IUPAC Name2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide
SMILESCc1ccc([C@H](O)CCNC(=O)c2cccc(-c3ccc4nc(NC(=O)CN5CCC(C(F)(F)F)CC5)cn4n3)c2F)cc1
InChIInChI=1S/C31H32F4N6O3/c1-19-5-7-20(8-6-19)25(42)11-14-36-30(44)23-4-2-3-22(29(23)32)24-9-10-27-37-26(17-41(27)39-24)38-28(43)18-40-15-12-21(13-16-40)31(33,34)35/h2-10,17,21,25,42H,11-16,18H2,1H3,(H,36,44)(H,38,43)/t25-/m1/s1
InChIKeyXSASZNIZHSCWEN-RUZDIDTESA-N
XLogP4.91
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.63
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide with MolForge

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Related Compounds

N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
US9862707, Example 33
CID 118393878
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
4-[6-[(4-Hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 24996719
N-(2-dimethylamino-ethyl)-3-[6-[3-(hydroxymethyl) phenyl]imidazo [1,2-b]pyridazin-3-yl]benzamide
CID 117769500
N-(2-hydroxyethyl)-3-[3-(3-hydroxyphenyl) imidazo[1,2-b]pyridazin-6-yl]benzamide
CID 126673155
N-[4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]-3-(trifluoromethyl)benzamide
CID 145506115
N-cyclopropyl-4-[6-[(2,5-difluorophenyl)-hydroxymethyl]-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
CID 71735275
4-(1,2-dihydroxyethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90463402
US9873709, Example 1-267
CID 117940720
US9873709, Example 1-271
CID 130315644
WO2022086828, Example 274
CID 163265520

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?
The IUPAC name of 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide (CID 155090224) is 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?
The canonical SMILES for 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide is Cc1ccc([C@H](O)CCNC(=O)c2cccc(-c3ccc4nc(NC(=O)CN5CCC(C(F)(F)F)CC5)cn4n3)c2F)cc1.
What is the InChIKey of 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?
The InChIKey is XSASZNIZHSCWEN-RUZDIDTESA-N. The full InChI is InChI=1S/C31H32F4N6O3/c1-19-5-7-20(8-6-19)25(42)11-14-36-30(44)23-4-2-3-22(29(23)32)24-9-10-27-37-26(17-41(27)39-24)38-28(43)18-40-15-12-21(13-16-40)31(33,34)35/h2-10,17,21,25,42H,11-16,18H2,1H3,(H,36,44)(H,38,43)/t25-/m1/s1.
What are the key properties of 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide?
2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide has a molecular weight of 612.63 g/mol, XLogP of 4.91, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(3R)-3-hydroxy-3-(4-methylphenyl)propyl]-3-[2-[[2-[4-(trifluoromethyl)piperidin-1-yl]acetyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzamide is sourced from PubChem (CID 155090224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).