2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate

C26H39F7N8O2 — CID 164525040

About 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate

2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate (PubChem CID 164525040) has the molecular formula C26H39F7N8O2 and a molecular weight of 628.64 g/mol. Its IUPAC name is 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate.

Molecular Properties

• Compound Name: 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate
• PubChem CID: 164525040
• Molecular Formula: C26H39F7N8O2
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.31
• IUPAC Name: 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate
• SMILES: C=C(N[C@H](c1cn2ncc(C(CC(F)F)C(=O)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1)C(=N/C(C)C)/N=C/N.O.[H][H].[H][H]
• InChI: InChI=1S/C26H33F7N8O.H2O.2H2/c1-14(2)38-23(36-13-34)15(3)39-22(16-4-6-25(29,30)7-5-16)19-11-41-21(40-19)8-17(10-37-41)18(9-20(27)28)24(42)35-12-26(31,32)33;;;/h8,10-11,13-14,16,18,20,22,39H,3-7,9,12H2,1-2H3,(H,35,42)(H2,34,36,38);1H2;2*1H/t18?,22-;;;/m0.../s1
• InChIKey: ONHIYZKVJUHLTC-VKKSFSTOSA-N
• XLogP: 4.58
• TPSA: 153.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate?

The IUPAC name of 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate (CID 164525040) is 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate.

What is the SMILES notation for 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate?

The canonical SMILES for 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate is C=C(N[C@H](c1cn2ncc(C(CC(F)F)C(=O)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1)C(=N/C(C)C)/N=C/N.O.[H][H].[H][H].

What is the InChIKey of 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate?

The InChIKey is ONHIYZKVJUHLTC-VKKSFSTOSA-N. The full InChI is InChI=1S/C26H33F7N8O.H2O.2H2/c1-14(2)38-23(36-13-34)15(3)39-22(16-4-6-25(29,30)7-5-16)19-11-41-21(40-19)8-17(10-37-41)18(9-20(27)28)24(42)35-12-26(31,32)33;;;/h8,10-11,13-14,16,18,20,22,39H,3-7,9,12H2,1-2H3,(H,35,42)(H2,34,36,38);1H2;2*1H/t18?,22-;;;/m0.../s1.

What are the key properties of 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate?

2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate has a molecular weight of 628.64 g/mol, XLogP of 4.58, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(S)-[[3-(aminomethylideneamino)-3-propan-2-yliminoprop-1-en-2-yl]amino]-(4,4-difluorocyclohexyl)methyl]imidazo[1,2-b]pyridazin-7-yl]-4,4-difluoro-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen;hydrate is sourced from PubChem (CID 164525040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).