6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile

C21H23N5O2 — CID 10339570

IUPAC6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cn2)CC1
InChIInChI=1S/C21H23N5O2/c1-2-17-6-7-18(12-23)26(17)21(27)14-24-16-4-8-19(9-5-16)28-20-10-3-15(11-22)13-25-20/h1,3,10,13,16-19,24H,4-9,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyCBFPTXDGNGGMLX-YBXZHIRMSA-N
MW377.45 g/mol
LogP1.75
Rot. Bonds5

About 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile

6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile (PubChem CID 10339570) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile
PubChem CID10339570
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile
SMILESC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cn2)CC1
InChIInChI=1S/C21H23N5O2/c1-2-17-6-7-18(12-23)26(17)21(27)14-24-16-4-8-19(9-5-16)28-20-10-3-15(11-22)13-25-20/h1,3,10,13,16-19,24H,4-9,14H2/t16?,17-,18-,19?/m0/s1
InChIKeyCBFPTXDGNGGMLX-YBXZHIRMSA-N
XLogP1.75
TPSA102.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile (CID 10339570) is 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile is C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCC(Oc2ccc(C#N)cn2)CC1.
What is the InChIKey of 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile?
The InChIKey is CBFPTXDGNGGMLX-YBXZHIRMSA-N. The full InChI is InChI=1S/C21H23N5O2/c1-2-17-6-7-18(12-23)26(17)21(27)14-24-16-4-8-19(9-5-16)28-20-10-3-15(11-22)13-25-20/h1,3,10,13,16-19,24H,4-9,14H2/t16?,17-,18-,19?/m0/s1.
What are the key properties of 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile?
6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile has a molecular weight of 377.45 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]cyclohexyl]oxypyridine-3-carbonitrile is sourced from PubChem (CID 10339570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).