(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

C20H23BrN4O2 — CID 10094257

IUPAC(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Br)cn2)CC1
InChIInChI=1S/C20H23BrN4O2/c1-2-16-6-7-17(11-22)25(16)20(26)13-23-15-4-8-18(9-5-15)27-19-10-3-14(21)12-24-19/h1,3,10,12,15-18,23H,4-9,13H2/t15?,16-,17-,18?/m0/s1
InChIKeySDVFVAOSNUWAEB-SAGYGOJTSA-N
MW431.33 g/mol
LogP2.64
Rot. Bonds5

About (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile

(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (PubChem CID 10094257) has the molecular formula C20H23BrN4O2 and a molecular weight of 431.33 g/mol. Its IUPAC name is (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
PubChem CID10094257
Molecular FormulaC20H23BrN4O2
Molecular Weight431.33 g/mol
Exact Mass430.10
IUPAC Name(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Br)cn2)CC1
InChIInChI=1S/C20H23BrN4O2/c1-2-16-6-7-17(11-22)25(16)20(26)13-23-15-4-8-18(9-5-15)27-19-10-3-14(21)12-24-19/h1,3,10,12,15-18,23H,4-9,13H2/t15?,16-,17-,18?/m0/s1
InChIKeySDVFVAOSNUWAEB-SAGYGOJTSA-N
XLogP2.64
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The IUPAC name of (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile (CID 10094257) is (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(Br)cn2)CC1.
What is the InChIKey of (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
The InChIKey is SDVFVAOSNUWAEB-SAGYGOJTSA-N. The full InChI is InChI=1S/C20H23BrN4O2/c1-2-16-6-7-17(11-22)25(16)20(26)13-23-15-4-8-18(9-5-15)27-19-10-3-14(21)12-24-19/h1,3,10,12,15-18,23H,4-9,13H2/t15?,16-,17-,18?/m0/s1.
What are the key properties of (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile?
(2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile has a molecular weight of 431.33 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[2-[[4-[(5-bromo-2-pyridinyl)oxy]cyclohexyl]amino]acetyl]-5-ethynylpyrrolidine-2-carbonitrile is sourced from PubChem (CID 10094257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).