4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

C26H28F5N7O4 — CID 157031400

About 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide

4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 157031400) has the molecular formula C26H28F5N7O4 and a molecular weight of 597.55 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 157031400
• Molecular Formula: C26H28F5N7O4
• Molecular Weight: 597.55 g/mol
• Exact Mass: 597.21
• IUPAC Name: 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: O=C(CC1(C(F)(F)F)CC1)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C26H28F5N7O4/c27-25(28)5-3-14(4-6-25)19(35-23(41)21-20(13-1-2-13)36-42-37-21)16-12-38-17(33-16)9-15(11-32-38)22(40)34-18(39)10-24(7-8-24)26(29,30)31/h9,11-14,19,22,40H,1-8,10H2,(H,34,39)(H,35,41)/t19-,22+/m0/s1
• InChIKey: IVQSVXCEOWMVJI-SIKLNZKXSA-N
• XLogP: 4.13
• TPSA: 147.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide (CID 157031400) is 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide.

What is the SMILES notation for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

The canonical SMILES for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is O=C(CC1(C(F)(F)F)CC1)N[C@H](O)c1cnn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1.

What is the InChIKey of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

The InChIKey is IVQSVXCEOWMVJI-SIKLNZKXSA-N. The full InChI is InChI=1S/C26H28F5N7O4/c27-25(28)5-3-14(4-6-25)19(35-23(41)21-20(13-1-2-13)36-42-37-21)16-12-38-17(33-16)9-15(11-32-38)22(40)34-18(39)10-24(7-8-24)26(29,30)31/h9,11-14,19,22,40H,1-8,10H2,(H,34,39)(H,35,41)/t19-,22+/m0/s1.

What are the key properties of 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide?

4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 597.55 g/mol, XLogP of 4.13, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[(S)-(4,4-difluorocyclohexyl)-[7-[(R)-hydroxy-[[2-[1-(trifluoromethyl)cyclopropyl]acetyl]amino]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 157031400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).