(2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide

C26H29F4N7O3 — CID 167245298

About (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide

(2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide (PubChem CID 167245298) has the molecular formula C26H29F4N7O3 and a molecular weight of 563.56 g/mol. Its IUPAC name is (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide.

Molecular Properties

• Compound Name: (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide
• PubChem CID: 167245298
• Molecular Formula: C26H29F4N7O3
• Molecular Weight: 563.56 g/mol
• Exact Mass: 563.23
• IUPAC Name: (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide
• SMILES: N#C/C(=N\O)C(=O)N[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C26H29F4N7O3/c27-25(28)5-3-16(4-6-25)23(35-24(39)18(11-31)36-40)19-13-37-20(33-19)8-17(12-32-37)22(15-1-2-15)34-21(38)7-14-9-26(29,30)10-14/h8,12-16,22-23,40H,1-7,9-10H2,(H,34,38)(H,35,39)/b36-18+/t22?,23-/m0/s1
• InChIKey: CNFUUWDDKZFJCL-GJDXVWOKSA-N
• XLogP: 4.07
• TPSA: 144.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide?

The IUPAC name of (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide (CID 167245298) is (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide.

What is the SMILES notation for (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide?

The canonical SMILES for (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide is N#C/C(=N\O)C(=O)N[C@H](c1cn2ncc(C(NC(=O)CC3CC(F)(F)C3)C3CC3)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide?

The InChIKey is CNFUUWDDKZFJCL-GJDXVWOKSA-N. The full InChI is InChI=1S/C26H29F4N7O3/c27-25(28)5-3-16(4-6-25)23(35-24(39)18(11-31)36-40)19-13-37-20(33-19)8-17(12-32-37)22(15-1-2-15)34-21(38)7-14-9-26(29,30)10-14/h8,12-16,22-23,40H,1-7,9-10H2,(H,34,38)(H,35,39)/b36-18+/t22?,23-/m0/s1.

What are the key properties of (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide?

(2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide has a molecular weight of 563.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-cyano-N-[(S)-[7-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-hydroxyiminoacetamide is sourced from PubChem (CID 167245298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).