3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile

C23H22BrFN6O2 — CID 156705865

About 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile

3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile (PubChem CID 156705865) has the molecular formula C23H22BrFN6O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile
• PubChem CID: 156705865
• Molecular Formula: C23H22BrFN6O2
• Molecular Weight: 513.37 g/mol
• Exact Mass: 512.10
• IUPAC Name: 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile
• SMILES: C[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCC[C@H]1c1cc(C#N)n(C)n1
• InChI: InChI=1S/C23H22BrFN6O2/c1-13(33-21-8-14(24)12-28-22(21)27)18-9-15(25)5-6-17(18)23(32)31-7-3-4-20(31)19-10-16(11-26)30(2)29-19/h5-6,8-10,12-13,20H,3-4,7H2,1-2H3,(H2,27,28)/t13-,20+/m1/s1
• InChIKey: SKVAUGKXDBWOFU-XCLFUZPHSA-N
• XLogP: 4.29
• TPSA: 110.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile (CID 156705865) is 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile.

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

The canonical SMILES for 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile is C[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCC[C@H]1c1cc(C#N)n(C)n1.

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

The InChIKey is SKVAUGKXDBWOFU-XCLFUZPHSA-N. The full InChI is InChI=1S/C23H22BrFN6O2/c1-13(33-21-8-14(24)12-28-22(21)27)18-9-15(25)5-6-17(18)23(32)31-7-3-4-20(31)19-10-16(11-26)30(2)29-19/h5-6,8-10,12-13,20H,3-4,7H2,1-2H3,(H2,27,28)/t13-,20+/m1/s1.

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

3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 513.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-2-yl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 156705865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).