3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide

C26H29F5N6O4 — CID 157031234

About 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide

3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (PubChem CID 157031234) has the molecular formula C26H29F5N6O4 and a molecular weight of 584.55 g/mol. Its IUPAC name is 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
• PubChem CID: 157031234
• Molecular Formula: C26H29F5N6O4
• Molecular Weight: 584.55 g/mol
• Exact Mass: 584.22
• IUPAC Name: 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide
• SMILES: CC(CC(=O)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C(F)(F)F
• InChI: InChI=1S/C26H29F5N6O4/c1-13(26(29,30)31)8-20(38)34-23(39)16-9-19-33-18(11-37(19)32-10-16)22(15-4-6-25(27,28)7-5-15)35-24(40)17-12-41-36-21(17)14-2-3-14/h9-15,22-23,39H,2-8H2,1H3,(H,34,38)(H,35,40)/t13?,22-,23+/m0/s1
• InChIKey: IVYMCJDJUIYMBT-OZBHODRISA-N
• XLogP: 4.59
• TPSA: 134.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide (CID 157031234) is 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide is CC(CC(=O)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3conc3C3CC3)C3CCC(F)(F)CC3)nc2c1)C(F)(F)F.

What is the InChIKey of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?

The InChIKey is IVYMCJDJUIYMBT-OZBHODRISA-N. The full InChI is InChI=1S/C26H29F5N6O4/c1-13(26(29,30)31)8-20(38)34-23(39)16-9-19-33-18(11-37(19)32-10-16)22(15-4-6-25(27,28)7-5-15)35-24(40)17-12-41-36-21(17)14-2-3-14/h9-15,22-23,39H,2-8H2,1H3,(H,34,38)(H,35,40)/t13?,22-,23+/m0/s1.

What are the key properties of 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide?

3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide has a molecular weight of 584.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[(4,4,4-trifluoro-3-methylbutanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 157031234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).