(4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid

C28H35N7O4 — CID 170598877

About (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid

(4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid (PubChem CID 170598877) has the molecular formula C28H35N7O4 and a molecular weight of 533.63 g/mol. Its IUPAC name is (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid
• PubChem CID: 170598877
• Molecular Formula: C28H35N7O4
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.28
• IUPAC Name: (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid
• SMILES: CCn1nccc1C(=O)N[C@H](c1cn2nc(C[C@@]3(C(=O)O)C(=O)NC4CC3C4)ccc2n1)C1CCC(C)CC1
• InChI: InChI=1S/C28H35N7O4/c1-3-34-22(10-11-29-34)25(36)32-24(17-6-4-16(2)5-7-17)21-15-35-23(31-21)9-8-19(33-35)14-28(27(38)39)18-12-20(13-18)30-26(28)37/h8-11,15-18,20,24H,3-7,12-14H2,1-2H3,(H,30,37)(H,32,36)(H,38,39)/t16?,17?,18?,20?,24-,28-/m0/s1
• InChIKey: FIUDFVLWQHYQPW-ODWYDQFPSA-N
• XLogP: 2.77
• TPSA: 143.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid?

The IUPAC name of (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid (CID 170598877) is (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid.

What is the SMILES notation for (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid?

The canonical SMILES for (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid is CCn1nccc1C(=O)N[C@H](c1cn2nc(C[C@@]3(C(=O)O)C(=O)NC4CC3C4)ccc2n1)C1CCC(C)CC1.

What is the InChIKey of (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid?

The InChIKey is FIUDFVLWQHYQPW-ODWYDQFPSA-N. The full InChI is InChI=1S/C28H35N7O4/c1-3-34-22(10-11-29-34)25(36)32-24(17-6-4-16(2)5-7-17)21-15-35-23(31-21)9-8-19(33-35)14-28(27(38)39)18-12-20(13-18)30-26(28)37/h8-11,15-18,20,24H,3-7,12-14H2,1-2H3,(H,30,37)(H,32,36)(H,38,39)/t16?,17?,18?,20?,24-,28-/m0/s1.

What are the key properties of (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid?

(4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid has a molecular weight of 533.63 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-[(S)-[(2-ethylpyrazole-3-carbonyl)amino]-(4-methylcyclohexyl)methyl]imidazo[1,2-b]pyridazin-6-yl]methyl]-3-oxo-2-azabicyclo[3.1.1]heptane-4-carboxylic acid is sourced from PubChem (CID 170598877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).