N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide

C18H18F5N7O3S — CID 139357841

About N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide

N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide (PubChem CID 139357841) has the molecular formula C18H18F5N7O3S and a molecular weight of 507.45 g/mol. Its IUPAC name is N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide
• PubChem CID: 139357841
• Molecular Formula: C18H18F5N7O3S
• Molecular Weight: 507.45 g/mol
• Exact Mass: 507.11
• IUPAC Name: N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide
• SMILES: CS(=O)(=O)NC[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](C(F)(F)F)O1
• InChI: InChI=1S/C18H18F5N7O3S/c1-34(31,32)27-5-10-7-29(8-14(33-10)18(21,22)23)16-4-12(25-9-26-16)13-6-24-15-3-2-11(17(19)20)28-30(13)15/h2-4,6,9-10,14,17,27H,5,7-8H2,1H3/t10-,14-/m0/s1
• InChIKey: HOFGLKQWLCOJPN-HZMBPMFUSA-N
• XLogP: 1.81
• TPSA: 114.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.45
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide (CID 139357841) is N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide.

What is the SMILES notation for N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide?

The canonical SMILES for N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1CN(c2cc(-c3cnc4ccc(C(F)F)nn34)ncn2)C[C@@H](C(F)(F)F)O1.

What is the InChIKey of N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide?

The InChIKey is HOFGLKQWLCOJPN-HZMBPMFUSA-N. The full InChI is InChI=1S/C18H18F5N7O3S/c1-34(31,32)27-5-10-7-29(8-14(33-10)18(21,22)23)16-4-12(25-9-26-16)13-6-24-15-3-2-11(17(19)20)28-30(13)15/h2-4,6,9-10,14,17,27H,5,7-8H2,1H3/t10-,14-/m0/s1.

What are the key properties of N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide?

N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide has a molecular weight of 507.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,6S)-4-[6-[6-(difluoromethyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidin-4-yl]-6-(trifluoromethyl)morpholin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139357841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).