N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide

C23H18F4N8O2 — CID 176525045

About N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide

N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 176525045) has the molecular formula C23H18F4N8O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 176525045
• Molecular Formula: C23H18F4N8O2
• Molecular Weight: 517.46 g/mol
• Exact Mass: 517.17
• IUPAC Name: N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: [2H]C([2H])([2H])Nc1cc(NC2=CC=CN(c3cccc(C(F)(F)F)n3)C2=C=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12
• InChI: InChI=1S/C23H18F4N8O2/c1-28-15-9-19(33-35-16(10-29-21(15)35)22(37)31-14-8-12(14)24)30-13-4-3-7-34(17(13)11-36)20-6-2-5-18(32-20)23(25,26)27/h2-7,9-10,12,14,28H,8H2,1H3,(H,30,33)(H,31,37)/t12-,14+/m0/s1/i1D3
• InChIKey: PTKAUTUTNMINKS-SPMJDJHOSA-N
• XLogP: 3.07
• TPSA: 116.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide (CID 176525045) is N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide is [2H]C([2H])([2H])Nc1cc(NC2=CC=CN(c3cccc(C(F)(F)F)n3)C2=C=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12.

What is the InChIKey of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is PTKAUTUTNMINKS-SPMJDJHOSA-N. The full InChI is InChI=1S/C23H18F4N8O2/c1-28-15-9-19(33-35-16(10-29-21(15)35)22(37)31-14-8-12(14)24)30-13-4-3-7-34(17(13)11-36)20-6-2-5-18(32-20)23(25,26)27/h2-7,9-10,12,14,28H,8H2,1H3,(H,30,33)(H,31,37)/t12-,14+/m0/s1/i1D3.

What are the key properties of N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide?

N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 517.46 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-fluorocyclopropyl]-6-[[2-(oxomethylidene)-1-[6-(trifluoromethyl)-2-pyridinyl]-3-pyridinyl]amino]-8-(trideuteriomethylamino)imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 176525045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).