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

C28H30F4N8O3 — CID 167245395

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

N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 167245395) has the molecular formula C28H30F4N8O3 and a molecular weight of 602.59 g/mol. Its IUPAC name is N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]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-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• PubChem CID: 167245395
• Molecular Formula: C28H30F4N8O3
• Molecular Weight: 602.59 g/mol
• Exact Mass: 602.24
• IUPAC Name: N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
• SMILES: Cc1nonc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)C(F)(F)CC3CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C28H30F4N8O3/c1-15-21(39-43-38-15)24(41)36-22(17-4-6-27(29,30)7-5-17)19-13-40-20(35-19)10-18(12-34-40)23(26(14-33)8-9-26)37-25(42)28(31,32)11-16-2-3-16/h10,12-13,16-17,22-23H,2-9,11H2,1H3,(H,36,41)(H,37,42)/t22-,23?/m0/s1
• InChIKey: SJCQXUKREAGMTH-NQCNTLBGSA-N
• XLogP: 4.61
• TPSA: 151.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.59
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]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-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 167245395) is N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]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-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]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-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1cn2ncc(C(NC(=O)C(F)(F)CC3CC3)C3(C#N)CC3)cc2n1)C1CCC(F)(F)CC1.

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

The InChIKey is SJCQXUKREAGMTH-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H30F4N8O3/c1-15-21(39-43-38-15)24(41)36-22(17-4-6-27(29,30)7-5-17)19-13-40-20(35-19)10-18(12-34-40)23(26(14-33)8-9-26)37-25(42)28(31,32)11-16-2-3-16/h10,12-13,16-17,22-23H,2-9,11H2,1H3,(H,36,41)(H,37,42)/t22-,23?/m0/s1.

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

N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]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 602.59 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-[7-[(1-cyanocyclopropyl)-[(3-cyclopropyl-2,2-difluoropropanoyl)amino]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 167245395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).