3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine

C25H23FN6O2 — CID 123399651

About 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine

3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine (PubChem CID 123399651) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine.

Molecular Properties

• Compound Name: 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine
• PubChem CID: 123399651
• Molecular Formula: C25H23FN6O2
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.19
• IUPAC Name: 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine
• SMILES: [C-]#[N+]c1c(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)nc4)c3)cc2)nn(C(C)C)c1N
• InChI: InChI=1S/C25H23FN6O2/c1-15(2)32-25(27)24(28-4)23(31-32)18-5-7-20(8-6-18)34-22-10-19(26)9-21(11-22)33-14-17-12-29-16(3)30-13-17/h5-13,15H,14,27H2,1-3H3
• InChIKey: HZZVJBLPRZCVNM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 92.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	5.87
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 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine?

The IUPAC name of 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine (CID 123399651) is 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine.

What is the SMILES notation for 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine?

The canonical SMILES for 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine is [C-]#[N+]c1c(-c2ccc(Oc3cc(F)cc(OCc4cnc(C)nc4)c3)cc2)nn(C(C)C)c1N.

What is the InChIKey of 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine?

The InChIKey is HZZVJBLPRZCVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c1-15(2)32-25(27)24(28-4)23(31-32)18-5-7-20(8-6-18)34-22-10-19(26)9-21(11-22)33-14-17-12-29-16(3)30-13-17/h5-13,15H,14,27H2,1-3H3.

What are the key properties of 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine?

3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine has a molecular weight of 458.50 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-fluoro-5-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-4-isocyano-1-propan-2-ylpyrazol-5-amine is sourced from PubChem (CID 123399651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).