N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide

C25H29F7N8O2 — CID 170550877

About N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide

N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 170550877) has the molecular formula C25H29F7N8O2 and a molecular weight of 606.55 g/mol. Its IUPAC name is N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
• PubChem CID: 170550877
• Molecular Formula: C25H29F7N8O2
• Molecular Weight: 606.55 g/mol
• Exact Mass: 606.23
• IUPAC Name: N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide
• SMILES: CC(C)n1ncnc1C(=O)N[C@H](c1cn2ncc(C(CC(F)F)C(=O)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C25H29F7N8O2/c1-13(2)40-21(34-12-36-40)23(42)38-20(14-3-5-24(28,29)6-4-14)17-10-39-19(37-17)7-15(9-35-39)16(8-18(26)27)22(41)33-11-25(30,31)32/h7,9-10,12-14,16,18,20H,3-6,8,11H2,1-2H3,(H,33,41)(H,38,42)/t16?,20-/m0/s1
• InChIKey: PUUIDUDNWIIPDQ-FZCLLLDFSA-N
• XLogP: 4.62
• TPSA: 119.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?

The IUPAC name of N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 170550877) is N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide.

What is the SMILES notation for N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?

The canonical SMILES for N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)n1ncnc1C(=O)N[C@H](c1cn2ncc(C(CC(F)F)C(=O)NCC(F)(F)F)cc2n1)C1CCC(F)(F)CC1.

What is the InChIKey of N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?

The InChIKey is PUUIDUDNWIIPDQ-FZCLLLDFSA-N. The full InChI is InChI=1S/C25H29F7N8O2/c1-13(2)40-21(34-12-36-40)23(42)38-20(14-3-5-24(28,29)6-4-14)17-10-39-19(37-17)7-15(9-35-39)16(8-18(26)27)22(41)33-11-25(30,31)32/h7,9-10,12-14,16,18,20H,3-6,8,11H2,1-2H3,(H,33,41)(H,38,42)/t16?,20-/m0/s1.

What are the key properties of N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide?

N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 606.55 g/mol, XLogP of 4.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(S)-(4,4-difluorocyclohexyl)-[7-[4,4-difluoro-1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 170550877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).