6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile

C18H22N4O — CID 167990005

IUPAC6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N[C@H]2CCCC[C@H]2CC(=O)N2CC=CC2)nc1
InChIInChI=1S/C18H22N4O/c19-12-14-7-8-17(20-13-14)21-16-6-2-1-5-15(16)11-18(23)22-9-3-4-10-22/h3-4,7-8,13,15-16H,1-2,5-6,9-11H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyXAWAECVIEJUTLW-HOTGVXAUSA-N
MW310.40 g/mol
LogP2.71
Rot. Bonds4

About 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile

6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile (PubChem CID 167990005) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile
PubChem CID167990005
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N[C@H]2CCCC[C@H]2CC(=O)N2CC=CC2)nc1
InChIInChI=1S/C18H22N4O/c19-12-14-7-8-17(20-13-14)21-16-6-2-1-5-15(16)11-18(23)22-9-3-4-10-22/h3-4,7-8,13,15-16H,1-2,5-6,9-11H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyXAWAECVIEJUTLW-HOTGVXAUSA-N
XLogP2.71
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-cyano-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 133365711
6-[[(1S,2S)-2-ethylsulfanylcyclopentyl]amino]pyridine-3-carbonitrile
CID 96525974
6-[(2-aminocyclopropyl)amino]pyridine-3-carbonitrile
CID 43598833
6-[[(1S,2S)-2-[2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidine-4-carbonitrile
CID 167871744
1-(5-cyano-2-pyridinyl)-3-cyclohexylurea
CID 55063233
6-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 115576194
6-[1-(2-cyclohexylacetyl)azetidin-3-yl]oxypyridine-3-carbonitrile
CID 122248669
N-[2-(bromomethyl)cyclopentyl]-5-cyanopyridine-2-carboxamide
CID 106366366
6-[2-[[2-(2-cyanoazetidin-1-yl)-2-oxoethyl]amino]ethylamino]pyridine-3-carbonitrile
CID 66895451
6-[(3-oxo-3-piperidin-1-ylpropyl)amino]pyridine-3-carbonitrile
CID 112685210
6-[(4-hydroxycyclohexyl)amino]pyridine-3-carbonitrile
CID 24704980
N-(5-cyano-2-pyridinyl)azocane-1-carboxamide
CID 126839121

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile?
The IUPAC name of 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile (CID 167990005) is 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile is N#Cc1ccc(N[C@H]2CCCC[C@H]2CC(=O)N2CC=CC2)nc1.
What is the InChIKey of 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile?
The InChIKey is XAWAECVIEJUTLW-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H22N4O/c19-12-14-7-8-17(20-13-14)21-16-6-2-1-5-15(16)11-18(23)22-9-3-4-10-22/h3-4,7-8,13,15-16H,1-2,5-6,9-11H2,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile?
6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S,2S)-2-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]cyclohexyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 167990005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).