6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile

C16H20N6O — CID 11809137

IUPAC6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIInChI=1S/C16H20N6O/c17-9-13-4-5-15(21-11-13)20-7-2-6-19-12-16(23)22-8-1-3-14(22)10-18/h4-5,11,14,19H,1-3,6-8,12H2,(H,20,21)/t14-/m0/s1
InChIKeyGOBBLEVRSLGSOV-AWEZNQCLSA-N
MW312.38 g/mol
LogP0.86
Rot. Bonds7

About 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile

6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile (PubChem CID 11809137) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile
PubChem CID11809137
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile
SMILESN#Cc1ccc(NCCCNCC(=O)N2CCC[C@H]2C#N)nc1
InChIInChI=1S/C16H20N6O/c17-9-13-4-5-15(21-11-13)20-7-2-6-19-12-16(23)22-8-1-3-14(22)10-18/h4-5,11,14,19H,1-3,6-8,12H2,(H,20,21)/t14-/m0/s1
InChIKeyGOBBLEVRSLGSOV-AWEZNQCLSA-N
XLogP0.86
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile?
The IUPAC name of 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile (CID 11809137) is 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile?
The canonical SMILES for 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile is N#Cc1ccc(NCCCNCC(=O)N2CCC[C@H]2C#N)nc1.
What is the InChIKey of 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile?
The InChIKey is GOBBLEVRSLGSOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N6O/c17-9-13-4-5-15(21-11-13)20-7-2-6-19-12-16(23)22-8-1-3-14(22)10-18/h4-5,11,14,19H,1-3,6-8,12H2,(H,20,21)/t14-/m0/s1.
What are the key properties of 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile?
6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile has a molecular weight of 312.38 g/mol, XLogP of 0.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]propylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 11809137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).