(5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one

C26H35F5N6O2 — CID 170340443

About (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one

(5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one (PubChem CID 170340443) has the molecular formula C26H35F5N6O2 and a molecular weight of 558.60 g/mol. Its IUPAC name is (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one.

Molecular Properties

• Compound Name: (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
• PubChem CID: 170340443
• Molecular Formula: C26H35F5N6O2
• Molecular Weight: 558.60 g/mol
• Exact Mass: 558.27
• IUPAC Name: (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one
• SMILES: CN(c1cc2nc(C(N)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O)C1CCOCC1
• InChI: InChI=1S/C26H35F5N6O2/c1-36(18-4-8-39-9-5-18)21-12-22-34-20(23(32)15-2-6-25(27,28)7-3-15)14-37(22)35-19(21)11-16-10-17(26(29,30)31)13-33-24(16)38/h12,14-18,23H,2-11,13,32H2,1H3,(H,33,38)/t16?,17-,23?/m1/s1
• InChIKey: KKNDIOLTEQRGST-WCCYLALTSA-N
• XLogP: 4.03
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?

The IUPAC name of (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one (CID 170340443) is (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one.

What is the SMILES notation for (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?

The canonical SMILES for (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one is CN(c1cc2nc(C(N)C3CCC(F)(F)CC3)cn2nc1CC1C[C@@H](C(F)(F)F)CNC1=O)C1CCOCC1.

What is the InChIKey of (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?

The InChIKey is KKNDIOLTEQRGST-WCCYLALTSA-N. The full InChI is InChI=1S/C26H35F5N6O2/c1-36(18-4-8-39-9-5-18)21-12-22-34-20(23(32)15-2-6-25(27,28)7-3-15)14-37(22)35-19(21)11-16-10-17(26(29,30)31)13-33-24(16)38/h12,14-18,23H,2-11,13,32H2,1H3,(H,33,38)/t16?,17-,23?/m1/s1.

What are the key properties of (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one?

(5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one has a molecular weight of 558.60 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[[2-[amino-(4,4-difluorocyclohexyl)methyl]-7-[methyl(oxan-4-yl)amino]imidazo[1,2-b]pyridazin-6-yl]methyl]-5-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 170340443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).