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

C29H35F4N7O4 — CID 168861739

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

4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 168861739) has the molecular formula C29H35F4N7O4 and a molecular weight of 621.64 g/mol. Its IUPAC name is 4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 168861739
• Molecular Formula: C29H35F4N7O4
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.27
• IUPAC Name: 4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide
• SMILES: CCC[C@@H](NC(=O)CC1CC(F)(F)C1)Oc1cnn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1
• InChI: InChI=1S/C29H35F4N7O4/c1-2-3-23(36-22(41)10-16-12-29(32,33)13-16)43-19-11-21-35-20(15-40(21)34-14-19)24(18-6-8-28(30,31)9-7-18)37-27(42)26-25(17-4-5-17)38-44-39-26/h11,14-18,23-24H,2-10,12-13H2,1H3,(H,36,41)(H,37,42)/t23-,24-/m0/s1
• InChIKey: ZZQQVMTXLFDZLY-ZEQRLZLVSA-N
• XLogP: 5.34
• TPSA: 136.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
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)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide (CID 168861739) is 4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for 4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is CCC[C@@H](NC(=O)CC1CC(F)(F)C1)Oc1cnn2cc([C@@H](NC(=O)c3nonc3C3CC3)C3CCC(F)(F)CC3)nc2c1.

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

The InChIKey is ZZQQVMTXLFDZLY-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H35F4N7O4/c1-2-3-23(36-22(41)10-16-12-29(32,33)13-16)43-19-11-21-35-20(15-40(21)34-14-19)24(18-6-8-28(30,31)9-7-18)37-27(42)26-25(17-4-5-17)38-44-39-26/h11,14-18,23-24H,2-10,12-13H2,1H3,(H,36,41)(H,37,42)/t23-,24-/m0/s1.

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

4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 621.64 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[(S)-[7-[(1S)-1-[[2-(3,3-difluorocyclobutyl)acetyl]amino]butoxy]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 168861739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).