6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide

C23H23F4N7O3 — CID 169200981

About 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide

6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide (PubChem CID 169200981) has the molecular formula C23H23F4N7O3 and a molecular weight of 521.48 g/mol. Its IUPAC name is 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide
• PubChem CID: 169200981
• Molecular Formula: C23H23F4N7O3
• Molecular Weight: 521.48 g/mol
• Exact Mass: 521.18
• IUPAC Name: 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide
• SMILES: CNC(=O)c1nnc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)ncc2F)cc1-c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C23H23F4N7O3/c1-12-10-34(11-13(2)36-12)22-29-9-17(24)20(31-22)30-18-8-16(19(33-32-18)21(35)28-3)14-4-6-15(7-5-14)37-23(25,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,28,35)(H,29,30,31,32)/t12-,13+
• InChIKey: IOMQYLYFXLGMQN-BETUJISGSA-N
• XLogP: 3.69
• TPSA: 114.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.48
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide?

The IUPAC name of 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide (CID 169200981) is 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide.

What is the SMILES notation for 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide?

The canonical SMILES for 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide is CNC(=O)c1nnc(Nc2nc(N3C[C@@H](C)O[C@@H](C)C3)ncc2F)cc1-c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide?

The InChIKey is IOMQYLYFXLGMQN-BETUJISGSA-N. The full InChI is InChI=1S/C23H23F4N7O3/c1-12-10-34(11-13(2)36-12)22-29-9-17(24)20(31-22)30-18-8-16(19(33-32-18)21(35)28-3)14-4-6-15(7-5-14)37-23(25,26)27/h4-9,12-13H,10-11H2,1-3H3,(H,28,35)(H,29,30,31,32)/t12-,13+.

What are the key properties of 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide?

6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide has a molecular weight of 521.48 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-fluoropyrimidin-4-yl]amino]-N-methyl-4-[4-(trifluoromethoxy)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 169200981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).