1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone

C20H25F2N7O2 — CID 165385851

About 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone

1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone (PubChem CID 165385851) has the molecular formula C20H25F2N7O2 and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
• PubChem CID: 165385851
• Molecular Formula: C20H25F2N7O2
• Molecular Weight: 433.46 g/mol
• Exact Mass: 433.20
• IUPAC Name: 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone
• SMILES: [C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCN(C(C)=O)CC3F)n2)c(C)n1
• InChI: InChI=1S/C20H25F2N7O2/c1-12-17(10-29(27-12)20(3,4)23-5)25-19-24-8-15(21)18(26-19)31-11-14-6-7-28(13(2)30)9-16(14)22/h8,10,14,16H,6-7,9,11H2,1-4H3,(H,24,25,26)
• InChIKey: RRTVSESNZPWQPN-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 89.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.46
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?

The IUPAC name of 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone (CID 165385851) is 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?

The canonical SMILES for 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone is [C-]#[N+]C(C)(C)n1cc(Nc2ncc(F)c(OCC3CCN(C(C)=O)CC3F)n2)c(C)n1.

What is the InChIKey of 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?

The InChIKey is RRTVSESNZPWQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N7O2/c1-12-17(10-29(27-12)20(3,4)23-5)25-19-24-8-15(21)18(26-19)31-11-14-6-7-28(13(2)30)9-16(14)22/h8,10,14,16H,6-7,9,11H2,1-4H3,(H,24,25,26).

What are the key properties of 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone?

1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone has a molecular weight of 433.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-4-[[5-fluoro-2-[[1-(2-isocyanopropan-2-yl)-3-methylpyrazol-4-yl]amino]pyrimidin-4-yl]oxymethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 165385851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).