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

C26H30F2N8O3 — CID 166500635

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

N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 166500635) has the molecular formula C26H30F2N8O3 and a molecular weight of 540.58 g/mol. Its IUPAC name is N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 166500635
• Molecular Formula: C26H30F2N8O3
• Molecular Weight: 540.58 g/mol
• Exact Mass: 540.24
• IUPAC Name: N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: [C-]#[N+]CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1)C1CC1
• InChI: InChI=1S/C26H30F2N8O3/c1-15-22(35-39-34-15)25(38)33-24(17-7-9-26(27,28)10-8-17)19-14-36-20(31-19)12-18(13-30-36)23(16-5-6-16)32-21(37)4-3-11-29-2/h12-14,16-17,23-24H,3-11H2,1H3,(H,32,37)(H,33,38)/t23-,24+/m1/s1
• InChIKey: ZWQZRMZHXZZGCF-RPWUZVMVSA-N
• XLogP: 3.98
• TPSA: 131.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.58
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?

The IUPAC name of N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 166500635) is N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

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

The canonical SMILES for N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is [C-]#[N+]CCCC(=O)N[C@@H](c1cnn2cc([C@@H](NC(=O)c3nonc3C)C3CCC(F)(F)CC3)nc2c1)C1CC1.

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

The InChIKey is ZWQZRMZHXZZGCF-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H30F2N8O3/c1-15-22(35-39-34-15)25(38)33-24(17-7-9-26(27,28)10-8-17)19-14-36-20(31-19)12-18(13-30-36)23(16-5-6-16)32-21(37)4-3-11-29-2/h12-14,16-17,23-24H,3-11H2,1H3,(H,32,37)(H,33,38)/t23-,24+/m1/s1.

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

N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 540.58 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(R)-cyclopropyl-(4-isocyanobutanoylamino)methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 166500635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).