(5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

C23H29F5N6O3 — CID 170339734

About (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid

(5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (PubChem CID 170339734) has the molecular formula C23H29F5N6O3 and a molecular weight of 532.51 g/mol. Its IUPAC name is (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
• PubChem CID: 170339734
• Molecular Formula: C23H29F5N6O3
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.22
• IUPAC Name: (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid
• SMILES: CN(C)c1cc2nc([C@@H](N)C3CCC(F)(F)CC3)cn2nc1CC1(C(=O)O)C[C@@H](C(F)(F)F)CNC1=O
• InChI: InChI=1S/C23H29F5N6O3/c1-33(2)16-7-17-31-15(18(29)12-3-5-22(24,25)6-4-12)11-34(17)32-14(16)9-21(20(36)37)8-13(23(26,27)28)10-30-19(21)35/h7,11-13,18H,3-6,8-10,29H2,1-2H3,(H,30,35)(H,36,37)/t13-,18+,21?/m1/s1
• InChIKey: GXYZKGQBZBOCQQ-APMQKGJGSA-N
• XLogP: 2.93
• TPSA: 125.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?

The IUPAC name of (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid (CID 170339734) is (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid.

What is the SMILES notation for (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?

The canonical SMILES for (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is CN(C)c1cc2nc([C@@H](N)C3CCC(F)(F)CC3)cn2nc1CC1(C(=O)O)C[C@@H](C(F)(F)F)CNC1=O.

What is the InChIKey of (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?

The InChIKey is GXYZKGQBZBOCQQ-APMQKGJGSA-N. The full InChI is InChI=1S/C23H29F5N6O3/c1-33(2)16-7-17-31-15(18(29)12-3-5-22(24,25)6-4-12)11-34(17)32-14(16)9-21(20(36)37)8-13(23(26,27)28)10-30-19(21)35/h7,11-13,18H,3-6,8-10,29H2,1-2H3,(H,30,35)(H,36,37)/t13-,18+,21?/m1/s1.

What are the key properties of (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid?

(5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid has a molecular weight of 532.51 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[[2-[(S)-amino-(4,4-difluorocyclohexyl)methyl]-7-(dimethylamino)imidazo[1,2-b]pyridazin-6-yl]methyl]-2-oxo-5-(trifluoromethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 170339734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).