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

C23H22BrFN6O2 — CID 156705856

IUPAC3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCC(c2cc(C#N)n(C)n2)C1
InChIInChI=1S/C23H22BrFN6O2/c1-13(33-21-7-15(24)11-28-22(21)27)19-8-16(25)3-4-18(19)23(32)31-6-5-14(12-31)20-9-17(10-26)30(2)29-20/h3-4,7-9,11,13-14H,5-6,12H2,1-2H3,(H2,27,28)/t13-,14?/m1/s1
InChIKeyGZRAPICGKJAOCT-KWCCSABGSA-N
MW513.37 g/mol
LogP3.94
Rot. Bonds5

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

3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile (PubChem CID 156705856) has the molecular formula C23H22BrFN6O2 and a molecular weight of 513.37 g/mol. Its IUPAC name is 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile.

Molecular Properties

Compound Name3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile
PubChem CID156705856
Molecular FormulaC23H22BrFN6O2
Molecular Weight513.37 g/mol
Exact Mass512.10
IUPAC Name3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile
SMILESC[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCC(c2cc(C#N)n(C)n2)C1
InChIInChI=1S/C23H22BrFN6O2/c1-13(33-21-7-15(24)11-28-22(21)27)19-8-16(25)3-4-18(19)23(32)31-6-5-14(12-31)20-9-17(10-26)30(2)29-20/h3-4,7-9,11,13-14H,5-6,12H2,1-2H3,(H2,27,28)/t13-,14?/m1/s1
InChIKeyGZRAPICGKJAOCT-KWCCSABGSA-N
XLogP3.94
TPSA110.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile?
The IUPAC name of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile (CID 156705856) is 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile.
What is the SMILES notation for 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile?
The canonical SMILES for 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile is C[C@@H](Oc1cc(Br)cnc1N)c1cc(F)ccc1C(=O)N1CCC(c2cc(C#N)n(C)n2)C1.
What is the InChIKey of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile?
The InChIKey is GZRAPICGKJAOCT-KWCCSABGSA-N. The full InChI is InChI=1S/C23H22BrFN6O2/c1-13(33-21-7-15(24)11-28-22(21)27)19-8-16(25)3-4-18(19)23(32)31-6-5-14(12-31)20-9-17(10-26)30(2)29-20/h3-4,7-9,11,13-14H,5-6,12H2,1-2H3,(H2,27,28)/t13-,14?/m1/s1.
What are the key properties of 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile?
3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile has a molecular weight of 513.37 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[(1R)-1-[(2-amino-5-bromo-3-pyridinyl)oxy]ethyl]-4-fluorobenzoyl]pyrrolidin-3-yl]-1-methylpyrazole-5-carbonitrile is sourced from PubChem (CID 156705856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).