N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

C24H26F5N7O5 — CID 175990858

About N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid

N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 175990858) has the molecular formula C24H26F5N7O5 and a molecular weight of 587.51 g/mol. Its IUPAC name is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175990858
• Molecular Formula: C24H26F5N7O5
• Molecular Weight: 587.51 g/mol
• Exact Mass: 587.19
• IUPAC Name: N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid
• SMILES: CCc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(OCCOC)nn2)nc(C(C)(F)F)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H25F2N7O3.C2HF3O2/c1-5-14-10-19(29-21(27-14)22(3,23)24)28-17-11-18(26-13(2)32)25-12-15(17)16-6-7-20(31-30-16)34-9-8-33-4;3-2(4,5)1(6)7/h6-7,10-12H,5,8-9H2,1-4H3,(H2,25,26,27,28,29,32);(H,6,7)
• InChIKey: UOFRJHZYBJZVLC-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 161.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.51
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid (CID 175990858) is N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is CCc1cc(Nc2cc(NC(C)=O)ncc2-c2ccc(OCCOC)nn2)nc(C(C)(F)F)n1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

The InChIKey is UOFRJHZYBJZVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O3.C2HF3O2/c1-5-14-10-19(29-21(27-14)22(3,23)24)28-17-11-18(26-13(2)32)25-12-15(17)16-6-7-20(31-30-16)34-9-8-33-4;3-2(4,5)1(6)7/h6-7,10-12H,5,8-9H2,1-4H3,(H2,25,26,27,28,29,32);(H,6,7).

What are the key properties of N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid?

N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 587.51 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(1,1-difluoroethyl)-6-ethylpyrimidin-4-yl]amino]-5-[6-(2-methoxyethoxy)pyridazin-3-yl]-2-pyridinyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175990858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).