5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile

C24H21BrFN7O — CID 178128933

About 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile

5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 178128933) has the molecular formula C24H21BrFN7O and a molecular weight of 522.38 g/mol. Its IUPAC name is 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile
• PubChem CID: 178128933
• Molecular Formula: C24H21BrFN7O
• Molecular Weight: 522.38 g/mol
• Exact Mass: 521.10
• IUPAC Name: 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile
• SMILES: C=C(c1cn(C)nc1-c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N)c1cc(C#N)nn1C
• InChI: InChI=1S/C24H21BrFN7O/c1-13(21-9-17(10-27)30-33(21)4)20-12-32(3)31-23(20)18-6-5-16(26)8-19(18)14(2)34-22-7-15(25)11-29-24(22)28/h5-9,11-12,14H,1H2,2-4H3,(H2,28,29)/t14-/m1/s1
• InChIKey: UFHZNWXTLANQIJ-CQSZACIVSA-N
• XLogP: 4.77
• TPSA: 107.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.38
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile?

The IUPAC name of 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile (CID 178128933) is 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile.

What is the SMILES notation for 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile?

The canonical SMILES for 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile is C=C(c1cn(C)nc1-c1ccc(F)cc1[C@@H](C)Oc1cc(Br)cnc1N)c1cc(C#N)nn1C.

What is the InChIKey of 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile?

The InChIKey is UFHZNWXTLANQIJ-CQSZACIVSA-N. The full InChI is InChI=1S/C24H21BrFN7O/c1-13(21-9-17(10-27)30-33(21)4)20-12-32(3)31-23(20)18-6-5-16(26)8-19(18)14(2)34-22-7-15(25)11-29-24(22)28/h5-9,11-12,14H,1H2,2-4H3,(H2,28,29)/t14-/m1/s1.

What are the key properties of 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile?

5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 522.38 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[3-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorophenyl]-1-methylpyrazol-4-yl]ethenyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 178128933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).